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

C14H15FN2O3 — CID 103436201

IUPAC6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cc(F)cc2[nH]c(CC3CCCCO3)nc12
InChIInChI=1S/C14H15FN2O3/c15-8-5-10(14(18)19)13-11(6-8)16-12(17-13)7-9-3-1-2-4-20-9/h5-6,9H,1-4,7H2,(H,16,17)(H,18,19)
InChIKeyCBNHRILGEOYAQC-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.51
Rot. Bonds3

About 6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid

6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 103436201) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID103436201
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cc(F)cc2[nH]c(CC3CCCCO3)nc12
InChIInChI=1S/C14H15FN2O3/c15-8-5-10(14(18)19)13-11(6-8)16-12(17-13)7-9-3-1-2-4-20-9/h5-6,9H,1-4,7H2,(H,16,17)(H,18,19)
InChIKeyCBNHRILGEOYAQC-UHFFFAOYSA-N
XLogP2.51
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-difluoro-2-[2-(oxan-2-yl)ethyl]-1H-benzimidazole
CID 81462840
6-fluoro-2-[(4-fluorophenyl)methyl]-1H-benzimidazole-4-carboxylic acid
CID 103435877
6-fluoro-2-(3-methyloxolan-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 103436206
6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid
CID 114263397
2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine
CID 65155676
2-(oxan-2-ylmethyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136964507
4-(2-methylpropyl)-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136964515
4-[(cyclopropylamino)methyl]-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136852169
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
8-(oxolan-2-ylmethyl)-7H-purine
CID 114402512
2-fluoro-4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 106699147
2-(5-ethylfuran-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylic acid
CID 103436113

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid (CID 103436201) is 6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cc(F)cc2[nH]c(CC3CCCCO3)nc12.
What is the InChIKey of 6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is CBNHRILGEOYAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c15-8-5-10(14(18)19)13-11(6-8)16-12(17-13)7-9-3-1-2-4-20-9/h5-6,9H,1-4,7H2,(H,16,17)(H,18,19).
What are the key properties of 6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid?
6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 278.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 103436201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).