5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid

C14H15FN2O3 — CID 124926519

IUPAC5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2cc(F)ccc2n1CC1CCOCC1
InChIInChI=1S/C14H15FN2O3/c15-10-1-2-12-11(7-10)16-13(14(18)19)17(12)8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,18,19)
InChIKeyJKNBBNHGSGNZQR-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.30
Rot. Bonds3

About 5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid

5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid (PubChem CID 124926519) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid
PubChem CID124926519
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2cc(F)ccc2n1CC1CCOCC1
InChIInChI=1S/C14H15FN2O3/c15-10-1-2-12-11(7-10)16-13(14(18)19)17(12)8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,18,19)
InChIKeyJKNBBNHGSGNZQR-UHFFFAOYSA-N
XLogP2.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
1-(cyclohexylmethyl)-5-fluorobenzimidazol-2-amine
CID 43662075
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 148595115
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
2-(2-cyclobutyl-5-fluorobenzimidazol-1-yl)acetic acid
CID 124926342
1-(cyclobutylmethyl)-7-fluorobenzimidazole-2-carboxylic acid
CID 124926451
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254
(2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 140583076
3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one
CID 126705560
5-chloro-6-fluoro-1-(oxan-4-ylmethyl)benzimidazol-2-amine
CID 66077538

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid?
The IUPAC name of 5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid (CID 124926519) is 5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid?
The canonical SMILES for 5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid is O=C(O)c1nc2cc(F)ccc2n1CC1CCOCC1.
What is the InChIKey of 5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid?
The InChIKey is JKNBBNHGSGNZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c15-10-1-2-12-11(7-10)16-13(14(18)19)17(12)8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,18,19).
What are the key properties of 5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid?
5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid has a molecular weight of 278.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid is sourced from PubChem (CID 124926519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).