3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid

C14H17FN2O2 — CID 82331977

IUPAC3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid
SMILESCC(C)Cn1c(CCC(=O)O)nc2cc(F)ccc21
InChIInChI=1S/C14H17FN2O2/c1-9(2)8-17-12-4-3-10(15)7-11(12)16-13(17)5-6-14(18)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyPSXWBQZGMZVQJW-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.85
Rot. Bonds5

About 3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid

3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid (PubChem CID 82331977) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid
PubChem CID82331977
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid
SMILESCC(C)Cn1c(CCC(=O)O)nc2cc(F)ccc21
InChIInChI=1S/C14H17FN2O2/c1-9(2)8-17-12-4-3-10(15)7-11(12)16-13(17)5-6-14(18)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyPSXWBQZGMZVQJW-UHFFFAOYSA-N
XLogP2.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2-methylpropyl)-5-propan-2-ylbenzimidazol-2-yl]propanoic acid
CID 82333910
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
2-chloro-5-fluoro-1-(2-methylpropyl)benzimidazole
CID 84791133
2-[2-butyl-1-(2-methylpropyl)benzimidazol-5-yl]acetic acid
CID 82142121
1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817345
N-[2-(1-ethyl-5-fluorobenzimidazol-2-yl)ethyl]-2-methylpropan-1-amine
CID 82332259
3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid
CID 82332498
3-(5-methoxy-1-prop-2-ynylbenzimidazol-2-yl)propanoic acid
CID 82334272
N-[2-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-2-amine
CID 82332273
(1-ethyl-5-fluorobenzimidazol-2-yl)methanol
CID 63756217
3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid
CID 67984401
N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide
CID 115357059

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid (CID 82331977) is 3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid is CC(C)Cn1c(CCC(=O)O)nc2cc(F)ccc21.
What is the InChIKey of 3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid?
The InChIKey is PSXWBQZGMZVQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-9(2)8-17-12-4-3-10(15)7-11(12)16-13(17)5-6-14(18)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid?
3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid has a molecular weight of 264.30 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 82331977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).