ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate

C14H15F3O2 — CID 113420082

IUPACethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H15F3O2/c1-4-19-13(18)10(3)9(2)11-7-5-6-8-12(11)14(15,16)17/h5-8H,4H2,1-3H3/b10-9-
InChIKeyFLUZSVOCAFBEEH-KTKRTIGZSA-N
MW272.27 g/mol
LogP4.06
Rot. Bonds3

About ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate

ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate (PubChem CID 113420082) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate
PubChem CID113420082
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Nameethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H15F3O2/c1-4-19-13(18)10(3)9(2)11-7-5-6-8-12(11)14(15,16)17/h5-8H,4H2,1-3H3/b10-9-
InChIKeyFLUZSVOCAFBEEH-KTKRTIGZSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 54.06
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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate?
The IUPAC name of ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate (CID 113420082) is ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate is CCOC(=O)/C(C)=C(/C)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate?
The InChIKey is FLUZSVOCAFBEEH-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-4-19-13(18)10(3)9(2)11-7-5-6-8-12(11)14(15,16)17/h5-8H,4H2,1-3H3/b10-9-.
What are the key properties of ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate?
ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate has a molecular weight of 272.27 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate is sourced from PubChem (CID 113420082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).