(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one

C12H11F3O2 — CID 102459636

IUPAC(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCOCC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-17-8-11(16)7-4-9-2-5-10(6-3-9)12(13,14)15/h2-7H,8H2,1H3/b7-4+
InChIKeyPKBMCZMMPGPFQT-QPJJXVBHSA-N
MW244.21 g/mol
LogP2.93
Rot. Bonds4

About (E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one

(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 102459636) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is (E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID102459636
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCOCC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-17-8-11(16)7-4-9-2-5-10(6-3-9)12(13,14)15/h2-7H,8H2,1H3/b7-4+
InChIKeyPKBMCZMMPGPFQT-QPJJXVBHSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.93
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 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
(3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 4831886
(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide
CID 117061556
3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 173277317
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355471
1-[(1E)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-(trifluoromethyl)benzene
CID 145089374
methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate
CID 102104830
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
(2E,4E)-5-methoxy-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]hepta-2,4,6-trienamide
CID 143071183

Frequently Asked Questions

What is the IUPAC name of (E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of (E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one (CID 102459636) is (E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one is COCC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is PKBMCZMMPGPFQT-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-17-8-11(16)7-4-9-2-5-10(6-3-9)12(13,14)15/h2-7H,8H2,1H3/b7-4+.
What are the key properties of (E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 244.21 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 102459636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).