2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile

C16H11BrFN3 — CID 63638084

IUPAC2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H11BrFN3/c17-12-9-11(5-6-13(12)18)10-21-15-4-2-1-3-14(15)20-16(21)7-8-19/h1-6,9H,7,10H2
InChIKeyDERGSOQWVNTRPM-UHFFFAOYSA-N
MW344.19 g/mol
LogP4.05
Rot. Bonds3

About 2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile

2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile (PubChem CID 63638084) has the molecular formula C16H11BrFN3 and a molecular weight of 344.19 g/mol. Its IUPAC name is 2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile
PubChem CID63638084
Molecular FormulaC16H11BrFN3
Molecular Weight344.19 g/mol
Exact Mass343.01
IUPAC Name2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H11BrFN3/c17-12-9-11(5-6-13(12)18)10-21-15-4-2-1-3-14(15)20-16(21)7-8-19/h1-6,9H,7,10H2
InChIKeyDERGSOQWVNTRPM-UHFFFAOYSA-N
XLogP4.05
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 115557365
2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 63638416
2-[1-[(3-amino-5-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 103350130
2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 139624260
1-[(3,4-difluorophenyl)methyl]-2-propylbenzimidazole
CID 115571780
2-[1-[[6-(methylamino)-3-pyridinyl]methyl]benzimidazol-2-yl]acetonitrile
CID 63640165
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
CID 64995436
2-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 55246838
2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile
CID 63640512
2-[5-fluoro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 82332299
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
CID 63638973
4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile
CID 14953117

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile (CID 63638084) is 2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile is N#CCc1nc2ccccc2n1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile?
The InChIKey is DERGSOQWVNTRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3/c17-12-9-11(5-6-13(12)18)10-21-15-4-2-1-3-14(15)20-16(21)7-8-19/h1-6,9H,7,10H2.
What are the key properties of 2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile?
2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile has a molecular weight of 344.19 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 63638084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).