2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide

C21H13BrF3N3O — CID 16602781

IUPAC2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1)c1ccc(F)cc1Br
InChIInChI=1S/C21H13BrF3N3O/c22-16-11-13(23)7-10-15(16)20(29)26-14-8-5-12(6-9-14)19-27-17-3-1-2-4-18(17)28(19)21(24)25/h1-11,21H,(H,26,29)
InChIKeyNGQVZYFSPMDCQD-UHFFFAOYSA-N
MW460.25 g/mol
LogP6.25
Rot. Bonds4

About 2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide

2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide (PubChem CID 16602781) has the molecular formula C21H13BrF3N3O and a molecular weight of 460.25 g/mol. Its IUPAC name is 2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide
PubChem CID16602781
Molecular FormulaC21H13BrF3N3O
Molecular Weight460.25 g/mol
Exact Mass459.02
IUPAC Name2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1)c1ccc(F)cc1Br
InChIInChI=1S/C21H13BrF3N3O/c22-16-11-13(23)7-10-15(16)20(29)26-14-8-5-12(6-9-14)19-27-17-3-1-2-4-18(17)28(19)21(24)25/h1-11,21H,(H,26,29)
InChIKeyNGQVZYFSPMDCQD-UHFFFAOYSA-N
XLogP6.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.25
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-ethylbenzimidazol-2-yl)benzamide
CID 872071
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-4-bromobenzamide
CID 25190505
N-[3-(1H-benzimidazol-2-yl)propyl]-4-fluorobenzamide
CID 3429810
N-(1H-benzimidazol-2-yl)-3-bromobenzamide
CID 2083985
N-(1-butylbenzimidazol-2-yl)benzamide
CID 2851364
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-fluorobenzamide
CID 732397
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-bromobenzamide
CID 719793
N-(1-prop-2-enylbenzimidazol-2-yl)benzamide
CID 745085
4-fluoro-N-(1-methyl-1H-benzimidazol-2-yl)benzamide
CID 747511
N-(1H-benzimidazol-2-ylmethyl)-2-fluorobenzamide
CID 947655
1-(2-bromobenzoyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
CID 1507357
N-[4-(5-benzoyl-1H-benzimidazol-2-yl)phenyl]-2-bromobenzamide
CID 1894994

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide?
The IUPAC name of 2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide (CID 16602781) is 2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide is O=C(Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide?
The InChIKey is NGQVZYFSPMDCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF3N3O/c22-16-11-13(23)7-10-15(16)20(29)26-14-8-5-12(6-9-14)19-27-17-3-1-2-4-18(17)28(19)21(24)25/h1-11,21H,(H,26,29).
What are the key properties of 2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide?
2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide has a molecular weight of 460.25 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 16602781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).