2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane

C12H15F3O2 — CID 177201270

IUPAC2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Cc1cc(C(=O)O)c(C)c(C(F)(F)F)c1
InChIInChI=1S/C10H9F3O2.C2H6/c1-5-3-7(9(14)15)6(2)8(4-5)10(11,12)13;1-2/h3-4H,1-2H3,(H,14,15);1-2H3
InChIKeyCRSJTEBABIQJGD-UHFFFAOYSA-N
MW248.24 g/mol
LogP4.05
Rot. Bonds1

About 2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane

2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane (PubChem CID 177201270) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane.

Molecular Properties

Compound Name2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
PubChem CID177201270
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Cc1cc(C(=O)O)c(C)c(C(F)(F)F)c1
InChIInChI=1S/C10H9F3O2.C2H6/c1-5-3-7(9(14)15)6(2)8(4-5)10(11,12)13;1-2/h3-4H,1-2H3,(H,14,15);1-2H3
InChIKeyCRSJTEBABIQJGD-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

5-methyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119020616
2-methyl-3,5-bis(trifluoromethyl)benzoic acid
CID 53430558
ethane;3-hydroxy-2,5-dimethylbenzoic acid
CID 142823767
bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone
CID 139698527
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
3-bromo-2,5-dimethylbenzoic acid
CID 59238245
bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone
CID 139698506
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
1-[2-(difluoromethyl)-5-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 171032657
2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid
CID 167056219
ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid
CID 91615060
5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene
CID 21350863

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane?
The IUPAC name of 2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane (CID 177201270) is 2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane.
What is the SMILES notation for 2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane?
The canonical SMILES for 2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane is CC.Cc1cc(C(=O)O)c(C)c(C(F)(F)F)c1.
What is the InChIKey of 2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane?
The InChIKey is CRSJTEBABIQJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2.C2H6/c1-5-3-7(9(14)15)6(2)8(4-5)10(11,12)13;1-2/h3-4H,1-2H3,(H,14,15);1-2H3.
What are the key properties of 2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane?
2,5-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 2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane is sourced from PubChem (CID 177201270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).