[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid

C9H6F3N3O2 — CID 122583322

IUPAC[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)4-1-2-5-6(3-4)14-7(13-5)15-8(16)17/h1-3H,(H,16,17)(H2,13,14,15)
InChIKeyATHXQTAUKZJSBH-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.67
Rot. Bonds1

About [6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid

[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 122583322) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is [6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
PubChem CID122583322
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)4-1-2-5-6(3-4)14-7(13-5)15-8(16)17/h1-3H,(H,16,17)(H2,13,14,15)
InChIKeyATHXQTAUKZJSBH-UHFFFAOYSA-N
XLogP2.67
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide
CID 139518431
3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-thiazole-4-carboxamide
CID 122136688
(3S)-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]oxane-3-carboxamide
CID 124589847
[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
CID 88730884
4-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-1H-pyrimidin-6-one
CID 135590508
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanone
CID 67378249
6-(trifluoromethyl)-1H-benzimidazole-2-carbohydrazide
CID 172562577
[6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid
CID 19105251
[6-[amino-(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]carbamic acid;dihydrochloride
CID 67842381
2-fluoro-6-(trifluoromethyl)-1H-benzimidazole
CID 131028936
[6-(5-tert-butyl-2-methylphenyl)sulfinyl-1H-benzimidazol-2-yl]carbamic acid
CID 150743197
[6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid
CID 54715713

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid (CID 122583322) is [6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of [6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is ATHXQTAUKZJSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c10-9(11,12)4-1-2-5-6(3-4)14-7(13-5)15-8(16)17/h1-3H,(H,16,17)(H2,13,14,15).
What are the key properties of [6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid?
[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 245.16 g/mol, XLogP of 2.67, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 122583322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).