5-methyl-2,3-bis(trifluoromethyl)benzoic acid

C10H6F6O2 — CID 119020616

IUPAC5-methyl-2,3-bis(trifluoromethyl)benzoic acid
SMILESCc1cc(C(=O)O)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C10H6F6O2/c1-4-2-5(8(17)18)7(10(14,15)16)6(3-4)9(11,12)13/h2-3H,1H3,(H,17,18)
InChIKeyUMTFPDKPIZLKCR-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.73
Rot. Bonds1

About 5-methyl-2,3-bis(trifluoromethyl)benzoic acid

5-methyl-2,3-bis(trifluoromethyl)benzoic acid (PubChem CID 119020616) has the molecular formula C10H6F6O2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 5-methyl-2,3-bis(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-methyl-2,3-bis(trifluoromethyl)benzoic acid
PubChem CID119020616
Molecular FormulaC10H6F6O2
Molecular Weight272.14 g/mol
Exact Mass272.03
IUPAC Name5-methyl-2,3-bis(trifluoromethyl)benzoic acid
SMILESCc1cc(C(=O)O)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C10H6F6O2/c1-4-2-5(8(17)18)7(10(14,15)16)6(3-4)9(11,12)13/h2-3H,1H3,(H,17,18)
InChIKeyUMTFPDKPIZLKCR-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 177201270
(E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118815133
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
1-bromo-5-methyl-2,3-bis(trifluoromethyl)benzene
CID 135743181
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
1-[2-(difluoromethyl)-5-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 171032657
bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone
CID 139698527
2-methyl-3,5-bis(trifluoromethyl)benzoic acid
CID 53430558
2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid
CID 167056219
1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone
CID 118809446
3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 139971127
ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid
CID 91615060

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3-bis(trifluoromethyl)benzoic acid?
The IUPAC name of 5-methyl-2,3-bis(trifluoromethyl)benzoic acid (CID 119020616) is 5-methyl-2,3-bis(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-methyl-2,3-bis(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-methyl-2,3-bis(trifluoromethyl)benzoic acid is Cc1cc(C(=O)O)c(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-2,3-bis(trifluoromethyl)benzoic acid?
The InChIKey is UMTFPDKPIZLKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O2/c1-4-2-5(8(17)18)7(10(14,15)16)6(3-4)9(11,12)13/h2-3H,1H3,(H,17,18).
What are the key properties of 5-methyl-2,3-bis(trifluoromethyl)benzoic acid?
5-methyl-2,3-bis(trifluoromethyl)benzoic acid has a molecular weight of 272.14 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 119020616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).