1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid

C17H8ClF3N2O3 — CID 171806382

IUPAC1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid
SMILESC#Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H8ClF3N2O3/c1-2-15-22-12-7-9(16(24)25)3-5-13(12)23(15)10-4-6-14(11(18)8-10)26-17(19,20)21/h1,3-8H,(H,24,25)
InChIKeyQASTVBMVGAABCD-UHFFFAOYSA-N
MW380.71 g/mol
LogP4.26
Rot. Bonds3

About 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid

1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid (PubChem CID 171806382) has the molecular formula C17H8ClF3N2O3 and a molecular weight of 380.71 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid
PubChem CID171806382
Molecular FormulaC17H8ClF3N2O3
Molecular Weight380.71 g/mol
Exact Mass380.02
IUPAC Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid
SMILESC#Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H8ClF3N2O3/c1-2-15-22-12-7-9(16(24)25)3-5-13(12)23(15)10-4-6-14(11(18)8-10)26-17(19,20)21/h1,3-8H,(H,24,25)
InChIKeyQASTVBMVGAABCD-UHFFFAOYSA-N
XLogP4.26
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.71
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole
CID 171806361
3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine
CID 171806459
6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole
CID 171806427
2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 171806486
1-(4-chloro-3-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 61470338
1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 123919378
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561
1-(2,3-dichlorophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43322761
3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
CID 170682084
3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 153345637
1-(4-chlorophenyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 43140431
3-(3,4-dichlorophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 82770705

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid (CID 171806382) is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid is C#Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid?
The InChIKey is QASTVBMVGAABCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF3N2O3/c1-2-15-22-12-7-9(16(24)25)3-5-13(12)23(15)10-4-6-14(11(18)8-10)26-17(19,20)21/h1,3-8H,(H,24,25).
What are the key properties of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid?
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid has a molecular weight of 380.71 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 171806382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).