3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid

C21H12F4N2O2 — CID 58516960

IUPAC3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(-c3cccc(F)c3)nc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C21H12F4N2O2/c22-15-5-1-3-12(9-15)19-26-17-11-14(21(23,24)25)7-8-18(17)27(19)16-6-2-4-13(10-16)20(28)29/h1-11H,(H,28,29)
InChIKeyAPYXOQAZKIQWKR-UHFFFAOYSA-N
MW400.33 g/mol
LogP5.55
Rot. Bonds3

About 3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid

3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid (PubChem CID 58516960) has the molecular formula C21H12F4N2O2 and a molecular weight of 400.33 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid
PubChem CID58516960
Molecular FormulaC21H12F4N2O2
Molecular Weight400.33 g/mol
Exact Mass400.08
IUPAC Name3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(-c3cccc(F)c3)nc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C21H12F4N2O2/c22-15-5-1-3-12(9-15)19-26-17-11-14(21(23,24)25)7-8-18(17)27(19)16-6-2-4-13(10-16)20(28)29/h1-11H,(H,28,29)
InChIKeyAPYXOQAZKIQWKR-UHFFFAOYSA-N
XLogP5.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-phenyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid
CID 42643617
3-[2-pyridin-3-yl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid
CID 58517052
3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid
CID 42643866
1-cyclopentyl-2-(3-fluorophenyl)benzimidazole-5-carboxylic acid
CID 23515701
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
ethyl 3-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoate
CID 58517030
2-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]-5-[1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole
CID 155173885
2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylic acid
CID 5127746
2-[3-methyl-5-(trifluoromethyl)phenyl]-1-[3-[4-[3-[2-[3-methyl-5-(trifluoromethyl)phenyl]benzimidazol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazole
CID 155186086
3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid
CID 160578219
2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid
CID 158432940
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-fluorophenyl)phenyl]-3-(trifluoromethyl)carbazole
CID 138549656

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid?
The IUPAC name of 3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid (CID 58516960) is 3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2c(-c3cccc(F)c3)nc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid?
The InChIKey is APYXOQAZKIQWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N2O2/c22-15-5-1-3-12(9-15)19-26-17-11-14(21(23,24)25)7-8-18(17)27(19)16-6-2-4-13(10-16)20(28)29/h1-11H,(H,28,29).
What are the key properties of 3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid?
3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid has a molecular weight of 400.33 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid is sourced from PubChem (CID 58516960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).