CAS 99199-91-4

1 2D Structure

CAS 99199-91-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(benzylamino)-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol

2.1.2 InChI

InChI=1S/C18H20FNO2/c19-15-7-9-17-14(10-15)6-8-18(22-17)16(21)12-20-11-13-4-2-1-3-5-13/h1-5,7,9-10,16,18,20-21H,6,8,11-12H2

2.1.3 InChI Key

UWHPUMRASBVSQY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC2=C(C=CC(=C2)F)OC1C(CNCC3=CC=CC=C3)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl2555127

2. Dtxsid601135464

3. 99199-91-4

4. Ft-0662681

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₀FNO₂
Molecular Weight	301.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	301.14780704 g/mol
Monoisotopic Mass	301.14780704 g/mol
Topological Polar Surface Area	41.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	335
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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