1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid

C18H17FN2O2 — CID 139189657

IUPAC1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2cc(C(=O)O)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C18H17FN2O2/c1-11(2)17-20-15-9-13(18(22)23)6-7-16(15)21(17)10-12-4-3-5-14(19)8-12/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyPFWIFUXAVNLJAG-UHFFFAOYSA-N
MW312.34 g/mol
LogP4.05
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid

1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 139189657) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID139189657
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2cc(C(=O)O)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C18H17FN2O2/c1-11(2)17-20-15-9-13(18(22)23)6-7-16(15)21(17)10-12-4-3-5-14(19)8-12/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyPFWIFUXAVNLJAG-UHFFFAOYSA-N
XLogP4.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 63227149
1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 106176235
1-butyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322844
1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]ethanol
CID 42904099
1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 66107156
(1S)-1-[1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 54757558
2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid
CID 43552592
(1S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]ethanamine
CID 54757557
1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322914
2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 24719184

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid (CID 139189657) is 1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid is CC(C)c1nc2cc(C(=O)O)ccc2n1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is PFWIFUXAVNLJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-11(2)17-20-15-9-13(18(22)23)6-7-16(15)21(17)10-12-4-3-5-14(19)8-12/h3-9,11H,10H2,1-2H3,(H,22,23).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid?
1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 312.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 139189657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).