1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-bromo-6-fluorophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

2.1.2 InChI

InChI=1S/C15H11BrF4N2O2/c1-24-12-6-5-8(15(18,19)20)7-11(12)21-14(23)22-13-9(16)3-2-4-10(13)17/h2-7H,1H3,(H2,21,22,23)

2.1.3 InChI Key

HYPQVNLUKMOLIV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)C(F)(F)F)NC(=O)NC2=C(C=CC=C2Br)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 917389-23-2

2. Urea, N-(2-bromo-6-fluorophenyl)-n'-[2-methoxy-5-(trifluoromethyl)phenyl]-

3. 1-(2-bromo-6-fluorophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

4. Schembl379112

5. Cs-m2409

6. Akos037650395

7. Cs-14744

8. N-(2-bromo-6-fluorophenyl)-n'-[2-methoxy-5-(trifluoromethyl)phenyl]urea

9. Urea,n-(2-bromo-6-fluorophenyl)-n'-[2-methoxy-5-(trifluoromethyl)phenyl]-

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₁BrF₄N₂O₂
Molecular Weight	407.16 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	405.99400 g/mol
Monoisotopic Mass	405.99400 g/mol
Topological Polar Surface Area	50.4 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	438
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 917389-23-2