methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate

C12H11F3O2 — CID 58973601

IUPACmethyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate
SMILESC=Cc1cc(CC(=O)OC)ccc1C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-3-9-6-8(7-11(16)17-2)4-5-10(9)12(13,14)15/h3-6H,1,7H2,2H3
InChIKeyNEZUCXIWIHEZEL-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.06
Rot. Bonds3

About methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate

methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate (PubChem CID 58973601) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate
PubChem CID58973601
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Namemethyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate
SMILESC=Cc1cc(CC(=O)OC)ccc1C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-3-9-6-8(7-11(16)17-2)4-5-10(9)12(13,14)15/h3-6H,1,7H2,2H3
InChIKeyNEZUCXIWIHEZEL-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2-[3-ethenyl-4-(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

methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
CID 126597178
methyl 2-[4-iodo-3,5-bis(trifluoromethyl)phenyl]acetate
CID 134638468
methyl 2-[4-cyano-3-formyl-5-(trifluoromethyl)phenyl]acetate
CID 134658297
2-ethenyl-4-methoxy-1-(trifluoromethyl)benzene
CID 167531102
methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate
CID 158209098
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate
CID 162321881
methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate
CID 170501510
methyl 2-[2-chloro-3-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 171030057
methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134638465
methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate
CID 116992177

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate (CID 58973601) is methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate is C=Cc1cc(CC(=O)OC)ccc1C(F)(F)F.
What is the InChIKey of methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is NEZUCXIWIHEZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-3-9-6-8(7-11(16)17-2)4-5-10(9)12(13,14)15/h3-6H,1,7H2,2H3.
What are the key properties of methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate?
methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 244.21 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 58973601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).