2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide

C21H13BrClFN2O — CID 55727326

IUPAC2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide
SMILESN#CC(c1ccccc1)c1ccc(NC(=O)c2cc(F)ccc2Br)cc1Cl
InChIInChI=1S/C21H13BrClFN2O/c22-19-9-6-14(24)10-17(19)21(27)26-15-7-8-16(20(23)11-15)18(12-25)13-4-2-1-3-5-13/h1-11,18H,(H,26,27)
InChIKeyVPUWWHSDROBSEA-UHFFFAOYSA-N
MW443.70 g/mol
LogP6.15
Rot. Bonds4

About 2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide

2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide (PubChem CID 55727326) has the molecular formula C21H13BrClFN2O and a molecular weight of 443.70 g/mol. Its IUPAC name is 2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide
PubChem CID55727326
Molecular FormulaC21H13BrClFN2O
Molecular Weight443.70 g/mol
Exact Mass441.99
IUPAC Name2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide
SMILESN#CC(c1ccccc1)c1ccc(NC(=O)c2cc(F)ccc2Br)cc1Cl
InChIInChI=1S/C21H13BrClFN2O/c22-19-9-6-14(24)10-17(19)21(27)26-15-7-8-16(20(23)11-15)18(12-25)13-4-2-1-3-5-13/h1-11,18H,(H,26,27)
InChIKeyVPUWWHSDROBSEA-UHFFFAOYSA-N
XLogP6.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.70
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
CID 40649204
2-bromo-N-(4-chloro-3-hydroxyphenyl)-5-fluorobenzamide
CID 64789249
5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55727016
N-(3-amino-4-chlorophenyl)-2-bromo-5-fluorobenzamide
CID 16777113
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55727357
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55727047
1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
CID 124623537
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-[(2S)-2-hydroxypropyl]urea
CID 124623536
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 46479777
2-bromo-N-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]benzenesulfonamide
CID 26949865
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea
CID 40729498
2-bromo-N-(2,6-dichlorophenyl)-5-fluorobenzamide
CID 60667247

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide (CID 55727326) is 2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide is N#CC(c1ccccc1)c1ccc(NC(=O)c2cc(F)ccc2Br)cc1Cl.
What is the InChIKey of 2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide?
The InChIKey is VPUWWHSDROBSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClFN2O/c22-19-9-6-14(24)10-17(19)21(27)26-15-7-8-16(20(23)11-15)18(12-25)13-4-2-1-3-5-13/h1-11,18H,(H,26,27).
What are the key properties of 2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide?
2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide has a molecular weight of 443.70 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide is sourced from PubChem (CID 55727326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).