2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid

C16H13FN2O2 — CID 114560340

IUPAC2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid
SMILESCn1c(Cc2cccc(F)c2C(=O)O)nc2ccccc21
InChIInChI=1S/C16H13FN2O2/c1-19-13-8-3-2-7-12(13)18-14(19)9-10-5-4-6-11(17)15(10)16(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyXXFQTTHPFMSJDH-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.00
Rot. Bonds3

About 2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid

2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid (PubChem CID 114560340) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid
PubChem CID114560340
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid
SMILESCn1c(Cc2cccc(F)c2C(=O)O)nc2ccccc21
InChIInChI=1S/C16H13FN2O2/c1-19-13-8-3-2-7-12(13)18-14(19)9-10-5-4-6-11(17)15(10)16(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyXXFQTTHPFMSJDH-UHFFFAOYSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 107602854
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5-fluoro-2-[(1-methylbenzimidazol-2-yl)methyl]phenol
CID 83130766
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CID 83129949
2-fluoro-4-[(1-methylbenzimidazol-2-yl)methyl]phenol
CID 83130260
2-(benzimidazol-1-yl)-6-fluorobenzoic acid
CID 79512434
1-(1-methylbenzimidazol-2-yl)-3-(2-methylphenyl)propan-2-one
CID 79755659
1-(3-bromo-2-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)ethanone
CID 107957238
6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid
CID 58580438
2-(1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
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CID 78809672

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid (CID 114560340) is 2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid is Cn1c(Cc2cccc(F)c2C(=O)O)nc2ccccc21.
What is the InChIKey of 2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid?
The InChIKey is XXFQTTHPFMSJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-19-13-8-3-2-7-12(13)18-14(19)9-10-5-4-6-11(17)15(10)16(20)21/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid?
2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid has a molecular weight of 284.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 114560340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).