2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid

C11H8F6O2 — CID 56635678

IUPAC2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid
SMILESCc1c(C(F)(F)F)cc(CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C11H8F6O2/c1-5-7(10(12,13)14)2-6(4-9(18)19)3-8(5)11(15,16)17/h2-3H,4H2,1H3,(H,18,19)
InChIKeyJSOFROMFGXSLIX-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.66
Rot. Bonds2

About 2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid

2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid (PubChem CID 56635678) has the molecular formula C11H8F6O2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid
PubChem CID56635678
Molecular FormulaC11H8F6O2
Molecular Weight286.17 g/mol
Exact Mass286.04
IUPAC Name2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid
SMILESCc1c(C(F)(F)F)cc(CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C11H8F6O2/c1-5-7(10(12,13)14)2-6(4-9(18)19)3-8(5)11(15,16)17/h2-3H,4H2,1H3,(H,18,19)
InChIKeyJSOFROMFGXSLIX-UHFFFAOYSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ibuprofen, (+-)-
CID 3672
Flurbiprofen
CID 3394
Dexibuprofen
CID 39912
Esflurbiprofen
CID 72099
Tarenflurbil
CID 92337
Ibuprofen, (-)-
CID 114864
Ibufenac
CID 15250
2-Naphthaleneacetic acid
CID 11393
2,4,6-Trimethylbenzoic acid
CID 10194
Benzeneacetic acid, 4-(1,1-dimethylethyl)-
CID 118343
p-Tolylacetic acid
CID 248474
m-Tolylacetic acid
CID 12121

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid (CID 56635678) is 2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid is Cc1c(C(F)(F)F)cc(CC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid?
The InChIKey is JSOFROMFGXSLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O2/c1-5-7(10(12,13)14)2-6(4-9(18)19)3-8(5)11(15,16)17/h2-3H,4H2,1H3,(H,18,19).
What are the key properties of 2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid?
2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid has a molecular weight of 286.17 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 56635678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).