[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate

C11H9F3O2 — CID 72524575

IUPAC[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3O2/c1-7(2)10(15)16-9-5-3-4-8(6-9)11(12,13)14/h3-6H,1H2,2H3
InChIKeyLMCWHLHXZVDFMI-UHFFFAOYSA-N
MW230.18 g/mol
LogP3.19
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate

[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate (PubChem CID 72524575) has the molecular formula C11H9F3O2 and a molecular weight of 230.18 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
PubChem CID72524575
Molecular FormulaC11H9F3O2
Molecular Weight230.18 g/mol
Exact Mass230.06
IUPAC Name[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3O2/c1-7(2)10(15)16-9-5-3-4-8(6-9)11(12,13)14/h3-6H,1H2,2H3
InChIKeyLMCWHLHXZVDFMI-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate 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

1-prop-1-en-2-yloxy-3-(trifluoromethyl)benzene
CID 67930269
[3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate
CID 147888931
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
CID 89393334
[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid
CID 11565511
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 22602097
4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one
CID 170621674
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfonylphenyl] 2-methylprop-2-enoate
CID 19360927
[3-(dimethylamino)phenyl] 2-methylprop-2-enoate
CID 18954612
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate (CID 72524575) is [3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate?
The InChIKey is LMCWHLHXZVDFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-7(2)10(15)16-9-5-3-4-8(6-9)11(12,13)14/h3-6H,1H2,2H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate?
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate has a molecular weight of 230.18 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 72524575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).