methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate

C12H11F3O2 — CID 90755043

IUPACmethyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-8-3-4-9(5-6-11(16)17-2)10(7-8)12(13,14)15/h3-7H,1-2H3
InChIKeyLMEMZEJPNORPCB-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.20
Rot. Bonds2

About methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate

methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 90755043) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID90755043
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Namemethyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-8-3-4-9(5-6-11(16)17-2)10(7-8)12(13,14)15/h3-7H,1-2H3
InChIKeyLMEMZEJPNORPCB-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-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

methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
methyl 3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 74833578
methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
CID 42638371
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate
CID 20596318
methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 70266243
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
methyl (E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoate
CID 83765886
methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479615
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate
CID 135041775

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate (CID 90755043) is methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C)cc1C(F)(F)F.
What is the InChIKey of methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is LMEMZEJPNORPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-8-3-4-9(5-6-11(16)17-2)10(7-8)12(13,14)15/h3-7H,1-2H3.
What are the key properties of methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate?
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 244.21 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 90755043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).