CAS 201677-59-0

1 2D Structure

CAS 201677-59-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide

2.1.2 InChI

InChI=1S/C16H16BrNO3/c17-9-15(20)13-6-7-16(14(8-13)18-11-19)21-10-12-4-2-1-3-5-12/h1-8,11,15,20H,9-10H2,(H,18,19)/t15-/m0/s1

2.1.3 InChI Key

HKSUZIIGCSOMPX-HNNXBMFYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COC2=C(C=C(C=C2)C(CBr)O)NC=O

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)COC2=C(C=C(C=C2)[C@H](CBr)O)NC=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 201677-59-0

2. (r)-n-(2-(benzyloxy)-5-(2-bromo-1-hydroxyethyl)phenyl)formamide

3. N-[5-[(1r)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide

4. (r)-n-[2-benzyloxy-5-(2-bromo-1-hydroxy-ethyl)-phenyl]-formamide

5. (r)-n-[2-(benzyloxy)-5-(2-bromo-1-hydroxyethyl)phenyl]formamide

6. N-[5-[(1r)-2-bromo-1-hydroxyethyl]-2-(phenylmethoxy)phenyl]formamide

7. Mfcd11053534

8. Schembl274550

9. Dtxsid40456769

10. Lt0055

11. Zinc38298278

12. Ds-15523

13. Cs-0158607

14. 677b590

15. A879799

16. Q-101036

17. (r)-2-bromo-1-(3-formamido-4-benzyloxyphenyl)ethanol

18. N-[2-benzyloxy-5-(2-bromo-1-(r)-hydroxyethyl)phenyl]formamide

19. N-{2-(benzyloxy)-5-[(1r)-2-bromo-1-hydroxyethyl]phenyl}formamide

20. (r)-n-[2-benzyloxy-5-(2-bromo-1-hydroxy-ethyl) -phenyl]-formamide

21. Formamide, N-[5-[(1r)-2-bromo-1-hydroxyethyl]-2-(phenylmethoxy)phenyl]-

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₆BrNO₃
Molecular Weight	350.21 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	349.03136 g/mol
Monoisotopic Mass	349.03136 g/mol
Topological Polar Surface Area	58.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	310
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 201677-59-0

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