4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile

C21H14ClF2N3O — CID 67082980

IUPAC4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2(c3ccc(Cl)cc3O)Nc3cc(F)c(F)cc3N2)cc1
InChIInChI=1S/C21H14ClF2N3O/c22-14-5-6-15(20(28)7-14)21(10-12-1-3-13(11-25)4-2-12)26-18-8-16(23)17(24)9-19(18)27-21/h1-9,26-28H,10H2
InChIKeyQSODLJJUMASHMX-UHFFFAOYSA-N
MW397.81 g/mol
LogP5.13
Rot. Bonds3

About 4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile

4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile (PubChem CID 67082980) has the molecular formula C21H14ClF2N3O and a molecular weight of 397.81 g/mol. Its IUPAC name is 4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile
PubChem CID67082980
Molecular FormulaC21H14ClF2N3O
Molecular Weight397.81 g/mol
Exact Mass397.08
IUPAC Name4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2(c3ccc(Cl)cc3O)Nc3cc(F)c(F)cc3N2)cc1
InChIInChI=1S/C21H14ClF2N3O/c22-14-5-6-15(20(28)7-14)21(10-12-1-3-13(11-25)4-2-12)26-18-8-16(23)17(24)9-19(18)27-21/h1-9,26-28H,10H2
InChIKeyQSODLJJUMASHMX-UHFFFAOYSA-N
XLogP5.13
TPSA68.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.81
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile (CID 67082980) is 4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile is N#Cc1ccc(CC2(c3ccc(Cl)cc3O)Nc3cc(F)c(F)cc3N2)cc1.
What is the InChIKey of 4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile?
The InChIKey is QSODLJJUMASHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O/c22-14-5-6-15(20(28)7-14)21(10-12-1-3-13(11-25)4-2-12)26-18-8-16(23)17(24)9-19(18)27-21/h1-9,26-28H,10H2.
What are the key properties of 4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile?
4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile has a molecular weight of 397.81 g/mol, XLogP of 5.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 67082980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).