2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane

C12H15F3O2 — CID 170757552

IUPAC2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Cc1ccc(C(F)(F)F)c(C)c1C(=O)O
InChIInChI=1S/C10H9F3O2.C2H6/c1-5-3-4-7(10(11,12)13)6(2)8(5)9(14)15;1-2/h3-4H,1-2H3,(H,14,15);1-2H3
InChIKeyJNIMDFZRRLQRQZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP4.05
Rot. Bonds1

About 2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane

2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane (PubChem CID 170757552) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane.

Molecular Properties

Compound Name2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
PubChem CID170757552
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Cc1ccc(C(F)(F)F)c(C)c1C(=O)O
InChIInChI=1S/C10H9F3O2.C2H6/c1-5-3-4-7(10(11,12)13)6(2)8(5)9(14)15;1-2/h3-4H,1-2H3,(H,14,15);1-2H3
InChIKeyJNIMDFZRRLQRQZ-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-methyl-2,3-bis(trifluoromethyl)benzoyl chloride
CID 118849301
2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 82667545
2-methoxy-4-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 54088454
methyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 162581639
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 88887337
3-(2-bromoacetyl)-2,6-dimethylbenzoic acid
CID 151623703
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
3-(hydroxymethyl)-2,6-dimethylbenzoic acid
CID 58543757
6-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119018149
3-tert-butyl-6-hydroxy-2-methylbenzoic acid
CID 154313774
phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 67067577

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane?
The IUPAC name of 2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane (CID 170757552) is 2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane.
What is the SMILES notation for 2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane?
The canonical SMILES for 2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane is CC.Cc1ccc(C(F)(F)F)c(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane?
The InChIKey is JNIMDFZRRLQRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2.C2H6/c1-5-3-4-7(10(11,12)13)6(2)8(5)9(14)15;1-2/h3-4H,1-2H3,(H,14,15);1-2H3.
What are the key properties of 2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane?
2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane has a molecular weight of 248.24 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane is sourced from PubChem (CID 170757552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).