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

C10H6F6O2 — CID 53430558

IUPAC2-methyl-3,5-bis(trifluoromethyl)benzoic acid
SMILESCc1c(C(=O)O)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H6F6O2/c1-4-6(8(17)18)2-5(9(11,12)13)3-7(4)10(14,15)16/h2-3H,1H3,(H,17,18)
InChIKeyZLNJNGNWHPLYHX-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.73
Rot. Bonds1

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

2-methyl-3,5-bis(trifluoromethyl)benzoic acid (PubChem CID 53430558) has the molecular formula C10H6F6O2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 2-methyl-3,5-bis(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3,5-bis(trifluoromethyl)benzoic acid
PubChem CID53430558
Molecular FormulaC10H6F6O2
Molecular Weight272.14 g/mol
Exact Mass272.03
IUPAC Name2-methyl-3,5-bis(trifluoromethyl)benzoic acid
SMILESCc1c(C(=O)O)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H6F6O2/c1-4-6(8(17)18)2-5(9(11,12)13)3-7(4)10(14,15)16/h2-3H,1H3,(H,17,18)
InChIKeyZLNJNGNWHPLYHX-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5-bis(trifluoromethyl)benzoic acid?
The IUPAC name of 2-methyl-3,5-bis(trifluoromethyl)benzoic acid (CID 53430558) is 2-methyl-3,5-bis(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-methyl-3,5-bis(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-methyl-3,5-bis(trifluoromethyl)benzoic acid is Cc1c(C(=O)O)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-3,5-bis(trifluoromethyl)benzoic acid?
The InChIKey is ZLNJNGNWHPLYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O2/c1-4-6(8(17)18)2-5(9(11,12)13)3-7(4)10(14,15)16/h2-3H,1H3,(H,17,18).
What are the key properties of 2-methyl-3,5-bis(trifluoromethyl)benzoic acid?
2-methyl-3,5-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 2-methyl-3,5-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 53430558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).