ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate

C12H13F3O2 — CID 134633126

IUPACethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(C)c1C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-3-17-10(16)7-9-6-4-5-8(2)11(9)12(13,14)15/h4-6H,3,7H2,1-2H3
InChIKeyMLGXSCDXCFVDNH-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.12
Rot. Bonds3

About ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate

ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate (PubChem CID 134633126) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
PubChem CID134633126
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Nameethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(C)c1C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-3-17-10(16)7-9-6-4-5-8(2)11(9)12(13,14)15/h4-6H,3,7H2,1-2H3
InChIKeyMLGXSCDXCFVDNH-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate 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

ethyl 2-[2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133096536
ethyl 2-[4-amino-3-bromo-2-(trifluoromethyl)phenyl]acetate
CID 134633217
(2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid
CID 139968570
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999403
ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
CID 134654648
ethyl 2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638969
ethane;ethyl 2-(2-hydroxyphenyl)acetate
CID 153350759
ethyl 2-[2-(2-methylpropyl)phenyl]acetate
CID 105476130
ethyl 2-[2-(difluoromethyl)-3-pyridinyl]acetate
CID 134663371
ethyl 2-[4-hydroxy-3-(trifluoromethyl)thiophen-2-yl]acetate
CID 19087801
ethyl 2-[3-amino-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 133098254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate (CID 134633126) is ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cccc(C)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate?
The InChIKey is MLGXSCDXCFVDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-3-17-10(16)7-9-6-4-5-8(2)11(9)12(13,14)15/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate has a molecular weight of 246.23 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134633126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).