2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid

C12H9F3N2O2 — CID 115050372

IUPAC2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid
SMILESCc1ccc(-c2cnc(C(F)(F)F)[nH]2)cc1C(=O)O
InChIInChI=1S/C12H9F3N2O2/c1-6-2-3-7(4-8(6)10(18)19)9-5-16-11(17-9)12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyZWLQQZAKHCDBCX-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.10
Rot. Bonds2

About 2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid

2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid (PubChem CID 115050372) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid
PubChem CID115050372
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid
SMILESCc1ccc(-c2cnc(C(F)(F)F)[nH]2)cc1C(=O)O
InChIInChI=1S/C12H9F3N2O2/c1-6-2-3-7(4-8(6)10(18)19)9-5-16-11(17-9)12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyZWLQQZAKHCDBCX-UHFFFAOYSA-N
XLogP3.10
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid?
The IUPAC name of 2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid (CID 115050372) is 2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid?
The canonical SMILES for 2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid is Cc1ccc(-c2cnc(C(F)(F)F)[nH]2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid?
The InChIKey is ZWLQQZAKHCDBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-6-2-3-7(4-8(6)10(18)19)9-5-16-11(17-9)12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid?
2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid has a molecular weight of 270.21 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzoic acid is sourced from PubChem (CID 115050372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).