2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile

C18H13ClFN3 — CID 139725996

IUPAC2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile
SMILESN#CCc1c(Cl)nc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C18H13ClFN3/c19-17-16(10-11-21)23(12-13-4-2-1-3-5-13)18(22-17)14-6-8-15(20)9-7-14/h1-9H,10,12H2
InChIKeyQPOGZCXJVXFWCO-UHFFFAOYSA-N
MW325.77 g/mol
LogP4.46
Rot. Bonds4

About 2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile

2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile (PubChem CID 139725996) has the molecular formula C18H13ClFN3 and a molecular weight of 325.77 g/mol. Its IUPAC name is 2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile
PubChem CID139725996
Molecular FormulaC18H13ClFN3
Molecular Weight325.77 g/mol
Exact Mass325.08
IUPAC Name2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile
SMILESN#CCc1c(Cl)nc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C18H13ClFN3/c19-17-16(10-11-21)23(12-13-4-2-1-3-5-13)18(22-17)14-6-8-15(20)9-7-14/h1-9H,10,12H2
InChIKeyQPOGZCXJVXFWCO-UHFFFAOYSA-N
XLogP4.46
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-benzyl-5-chloro-2-phenylimidazol-4-yl)acetonitrile
CID 15099388
2-[3-benzyl-5-chloro-2-(3-methoxyphenyl)imidazol-4-yl]acetonitrile
CID 15099395
N-[4-[1-benzyl-4-chloro-5-(cyanomethyl)imidazol-2-yl]phenyl]butanamide
CID 13075835
2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile
CID 13075834
[3-benzyl-5-chloro-2-(4-methylphenyl)imidazol-4-yl]methanol
CID 15099345
1-benzyl-2-(4-fluorophenyl)benzimidazole
CID 19243195
1-benzyl-4,5-dichloro-2-(4-methylphenyl)imidazole
CID 45112125
2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid
CID 13075859
2-(5-amino-3-benzyl-2-methylimidazol-4-yl)acetonitrile
CID 98009878
[3-benzyl-2-[4-(butylamino)phenyl]-5-chloroimidazol-4-yl]methanol
CID 13074103
1-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)benzimidazole
CID 19243208
[5-chloro-3-[(4-nitrophenyl)methyl]-2-phenylimidazol-4-yl]methanol
CID 15099361

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile?
The IUPAC name of 2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile (CID 139725996) is 2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile?
The canonical SMILES for 2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile is N#CCc1c(Cl)nc(-c2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile?
The InChIKey is QPOGZCXJVXFWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3/c19-17-16(10-11-21)23(12-13-4-2-1-3-5-13)18(22-17)14-6-8-15(20)9-7-14/h1-9H,10,12H2.
What are the key properties of 2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile?
2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile has a molecular weight of 325.77 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-chloro-2-(4-fluorophenyl)imidazol-4-yl]acetonitrile is sourced from PubChem (CID 139725996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).