methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate

C12H11F3O2 — CID 70266243

IUPACmethyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(C)cccc1C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-8-4-3-5-10(12(13,14)15)9(8)6-7-11(16)17-2/h3-7H,1-2H3
InChIKeyXDULNHXGQGWXPF-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.20
Rot. Bonds2

About methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate

methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 70266243) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID70266243
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Namemethyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(C)cccc1C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-8-4-3-5-10(12(13,14)15)9(8)6-7-11(16)17-2/h3-7H,1-2H3
InChIKeyXDULNHXGQGWXPF-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'}

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Related Compounds

methyl 3-(2-hydroxy-6-methylphenyl)prop-2-enoate
CID 169478717
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 91155486
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate
CID 106435841
3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869157
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
CID 97359671
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate
CID 86732489
(E)-3-[2-hydroxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650042
methyl (E)-3-(2-bromo-6-fluorophenyl)prop-2-enoate
CID 131239793
methyl (E)-3-(8-methylnaphthalen-1-yl)prop-2-enoate
CID 145265923

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate (CID 70266243) is methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)C=Cc1c(C)cccc1C(F)(F)F.
What is the InChIKey of methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is XDULNHXGQGWXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-8-4-3-5-10(12(13,14)15)9(8)6-7-11(16)17-2/h3-7H,1-2H3.
What are the key properties of methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate?
methyl 3-[2-methyl-6-(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-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 70266243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).