4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile

C22H13ClF3N3O — CID 67049870

IUPAC4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile
SMILESCOc1cc(Cl)ccc1-c1nc2cc(F)c(F)cc2n1Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C22H13ClF3N3O/c1-30-21-7-14(23)4-5-15(21)22-28-19-8-17(25)18(26)9-20(19)29(22)11-12-2-3-13(10-27)16(24)6-12/h2-9H,11H2,1H3
InChIKeyKBWJLTYIELOGEI-UHFFFAOYSA-N
MW427.81 g/mol
LogP5.70
Rot. Bonds4

About 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile

4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 67049870) has the molecular formula C22H13ClF3N3O and a molecular weight of 427.81 g/mol. Its IUPAC name is 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID67049870
Molecular FormulaC22H13ClF3N3O
Molecular Weight427.81 g/mol
Exact Mass427.07
IUPAC Name4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile
SMILESCOc1cc(Cl)ccc1-c1nc2cc(F)c(F)cc2n1Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C22H13ClF3N3O/c1-30-21-7-14(23)4-5-15(21)22-28-19-8-17(25)18(26)9-20(19)29(22)11-12-2-3-13(10-27)16(24)6-12/h2-9H,11H2,1H3
InChIKeyKBWJLTYIELOGEI-UHFFFAOYSA-N
XLogP5.70
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.81
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate
CID 67049949
2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
CID 58209248
4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile
CID 82149265
2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
CID 51041840
1-[(4-chlorophenyl)methyl]-2-(2-methoxyphenyl)-5-phenylmethoxybenzimidazole
CID 170765469
4-[[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
CID 82149266
5,6-dichloro-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]benzimidazole
CID 163409698
2-amino-3-[(3,4-difluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104714940
4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 58209259
5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133302007
2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
CID 51041168
2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole
CID 123502214

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile (CID 67049870) is 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile is COc1cc(Cl)ccc1-c1nc2cc(F)c(F)cc2n1Cc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is KBWJLTYIELOGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N3O/c1-30-21-7-14(23)4-5-15(21)22-28-19-8-17(25)18(26)9-20(19)29(22)11-12-2-3-13(10-27)16(24)6-12/h2-9H,11H2,1H3.
What are the key properties of 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile?
4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 427.81 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 67049870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).