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

C9H5BrF3N3O2 — CID 88730884

IUPAC[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2cc(Br)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C9H5BrF3N3O2/c10-4-2-6-5(1-3(4)9(11,12)13)14-7(15-6)16-8(17)18/h1-2H,(H,17,18)(H2,14,15,16)
InChIKeyZZBOXUHFLXFZKY-UHFFFAOYSA-N
MW324.06 g/mol
LogP3.43
Rot. Bonds1

About [5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid

[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 88730884) has the molecular formula C9H5BrF3N3O2 and a molecular weight of 324.06 g/mol. Its IUPAC name is [5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
PubChem CID88730884
Molecular FormulaC9H5BrF3N3O2
Molecular Weight324.06 g/mol
Exact Mass322.95
IUPAC Name[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2cc(Br)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C9H5BrF3N3O2/c10-4-2-6-5(1-3(4)9(11,12)13)14-7(15-6)16-8(17)18/h1-2H,(H,17,18)(H2,14,15,16)
InChIKeyZZBOXUHFLXFZKY-UHFFFAOYSA-N
XLogP3.43
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.06
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
CID 122583322
3-[[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-N-hydroxybenzamide
CID 134459673
5-bromo-2-(3-phenyl-1H-pyrazol-5-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 136929747
[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
5-bromo-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 136929791
[6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid
CID 54715713
N-(5-tert-butyl-6-methyl-1H-benzimidazol-2-yl)benzamide
CID 143135968
3-hydroxy-3-methyl-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butanamide
CID 139518431
3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]benzamide
CID 175734132
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
N-[2-acetamido-4-bromo-5-(trifluoromethyl)phenyl]acetamide
CID 170906918

Frequently Asked Questions

What is the IUPAC name of [5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid (CID 88730884) is [5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid is O=C(O)Nc1nc2cc(Br)c(C(F)(F)F)cc2[nH]1.
What is the InChIKey of [5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is ZZBOXUHFLXFZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N3O2/c10-4-2-6-5(1-3(4)9(11,12)13)14-7(15-6)16-8(17)18/h1-2H,(H,17,18)(H2,14,15,16).
What are the key properties of [5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid?
[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 324.06 g/mol, XLogP of 3.43, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 88730884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).