3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid

C17H13ClF2N2O2 — CID 45380983

IUPAC3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid
SMILESO=C(O)CC(Cc1nc2cc(F)c(F)cc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClF2N2O2/c18-11-3-1-9(2-4-11)10(6-17(23)24)5-16-21-14-7-12(19)13(20)8-15(14)22-16/h1-4,7-8,10H,5-6H2,(H,21,22)(H,23,24)
InChIKeyWDQQQFDVABRXFU-UHFFFAOYSA-N
MW350.75 g/mol
LogP4.30
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid

3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid (PubChem CID 45380983) has the molecular formula C17H13ClF2N2O2 and a molecular weight of 350.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid
PubChem CID45380983
Molecular FormulaC17H13ClF2N2O2
Molecular Weight350.75 g/mol
Exact Mass350.06
IUPAC Name3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid
SMILESO=C(O)CC(Cc1nc2cc(F)c(F)cc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClF2N2O2/c18-11-3-1-9(2-4-11)10(6-17(23)24)5-16-21-14-7-12(19)13(20)8-15(14)22-16/h1-4,7-8,10H,5-6H2,(H,21,22)(H,23,24)
InChIKeyWDQQQFDVABRXFU-UHFFFAOYSA-N
XLogP4.30
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid (CID 45380983) is 3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid is O=C(O)CC(Cc1nc2cc(F)c(F)cc2[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid?
The InChIKey is WDQQQFDVABRXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O2/c18-11-3-1-9(2-4-11)10(6-17(23)24)5-16-21-14-7-12(19)13(20)8-15(14)22-16/h1-4,7-8,10H,5-6H2,(H,21,22)(H,23,24).
What are the key properties of 3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid?
3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid has a molecular weight of 350.75 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid is sourced from PubChem (CID 45380983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).