3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride

C17H15Cl2FN2O2 — CID 45380883

IUPAC3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CC(Cc1nc2ccc(F)cc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClFN2O2.ClH/c18-12-3-1-10(2-4-12)11(8-17(22)23)7-16-20-14-6-5-13(19)9-15(14)21-16;/h1-6,9,11H,7-8H2,(H,20,21)(H,22,23);1H
InChIKeyJSHXTDGTLLQJEZ-UHFFFAOYSA-N
MW369.22 g/mol
LogP4.58
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride

3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride (PubChem CID 45380883) has the molecular formula C17H15Cl2FN2O2 and a molecular weight of 369.22 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride
PubChem CID45380883
Molecular FormulaC17H15Cl2FN2O2
Molecular Weight369.22 g/mol
Exact Mass368.05
IUPAC Name3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CC(Cc1nc2ccc(F)cc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClFN2O2.ClH/c18-12-3-1-10(2-4-12)11(8-17(22)23)7-16-20-14-6-5-13(19)9-15(14)21-16;/h1-6,9,11H,7-8H2,(H,20,21)(H,22,23);1H
InChIKeyJSHXTDGTLLQJEZ-UHFFFAOYSA-N
XLogP4.58
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid
CID 45380983
4-(6-fluoro-1H-benzimidazol-2-yl)-3-naphthalen-2-ylbutanoic acid
CID 45381970
4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride
CID 45381424
3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride
CID 45381090
ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate
CID 66760143
4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid
CID 18349352
6-fluoro-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole
CID 71367754
4-(6-iodo-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanamide
CID 45381320
3-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl]amino]-4-methylpentanoic acid
CID 91796999
2-(6-fluoro-1H-benzimidazol-2-yl)ethanamine
CID 16767401
3-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide;dihydrochloride
CID 119885402
2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
CID 82337160

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride (CID 45380883) is 3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride is Cl.O=C(O)CC(Cc1nc2ccc(F)cc2[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride?
The InChIKey is JSHXTDGTLLQJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2.ClH/c18-12-3-1-10(2-4-12)11(8-17(22)23)7-16-20-14-6-5-13(19)9-15(14)21-16;/h1-6,9,11H,7-8H2,(H,20,21)(H,22,23);1H.
What are the key properties of 3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride?
3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride has a molecular weight of 369.22 g/mol, XLogP of 4.58, 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-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride is sourced from PubChem (CID 45380883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).