1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

C14H16F2N2O3 — CID 106176235

IUPAC1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2cc(C(=O)O)ccc2n1CC(F)(F)CO
InChIInChI=1S/C14H16F2N2O3/c1-8(2)12-17-10-5-9(13(20)21)3-4-11(10)18(12)6-14(15,16)7-19/h3-5,8,19H,6-7H2,1-2H3,(H,20,21)
InChIKeyOLQSKNXWEGUVEQ-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.49
Rot. Bonds5

About 1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 106176235) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID106176235
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2cc(C(=O)O)ccc2n1CC(F)(F)CO
InChIInChI=1S/C14H16F2N2O3/c1-8(2)12-17-10-5-9(13(20)21)3-4-11(10)18(12)6-14(15,16)7-19/h3-5,8,19H,6-7H2,1-2H3,(H,20,21)
InChIKeyOLQSKNXWEGUVEQ-UHFFFAOYSA-N
XLogP2.49
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 63227149
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 66107156
1-butyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322844
1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 139189657
2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid
CID 43552592
2-(1-hydroxyethyl)-1-(2-hydroxyethyl)benzimidazole-5-carboxylic acid
CID 46308149
1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322914
2-methyl-1-(2,2,2-trifluoroethyl)benzimidazole-5-carboxylic acid
CID 43244294
2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid
CID 94743145
3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82790563
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (CID 106176235) is 1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is CC(C)c1nc2cc(C(=O)O)ccc2n1CC(F)(F)CO.
What is the InChIKey of 1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is OLQSKNXWEGUVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-8(2)12-17-10-5-9(13(20)21)3-4-11(10)18(12)6-14(15,16)7-19/h3-5,8,19H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 298.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 106176235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).