2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid

C16H13F3O2 — CID 172876886

IUPAC2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)cc(C)c1C(=O)O
InChIInChI=1S/C16H13F3O2/c1-9-6-12(7-10(2)14(9)15(20)21)11-4-3-5-13(8-11)16(17,18)19/h3-8H,1-2H3,(H,20,21)
InChIKeyKDDQSQJJMXNNAS-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.69
Rot. Bonds2

About 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid

2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 172876886) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
PubChem CID172876886
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)cc(C)c1C(=O)O
InChIInChI=1S/C16H13F3O2/c1-9-6-12(7-10(2)14(9)15(20)21)11-4-3-5-13(8-11)16(17,18)19/h3-8H,1-2H3,(H,20,21)
InChIKeyKDDQSQJJMXNNAS-UHFFFAOYSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid
CID 166784470
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 69089454
CID 131866586
CID 131866586
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227617
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 66901568
2-hydroxy-2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118841259
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid (CID 172876886) is 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid is Cc1cc(-c2cccc(C(F)(F)F)c2)cc(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is KDDQSQJJMXNNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c1-9-6-12(7-10(2)14(9)15(20)21)11-4-3-5-13(8-11)16(17,18)19/h3-8H,1-2H3,(H,20,21).
What are the key properties of 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid?
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 294.27 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 172876886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).