(E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one

C13H12F3NO2 — CID 7103417

IUPAC(E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one
SMILES[H]/N=C(/CC(=O)/C=C/c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-19-11-6-3-9(4-7-11)2-5-10(18)8-12(17)13(14,15)16/h2-7,17H,8H2,1H3/b5-2+,17-12-
InChIKeyHUQMESOUIZJHPP-CTUPFIAASA-N
MW271.24 g/mol
LogP3.25
Rot. Bonds5

About (E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one

(E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one (PubChem CID 7103417) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is (E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one.

Molecular Properties

Compound Name(E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one
PubChem CID7103417
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name(E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one
SMILES[H]/N=C(/CC(=O)/C=C/c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-19-11-6-3-9(4-7-11)2-5-10(18)8-12(17)13(14,15)16/h2-7,17H,8H2,1H3/b5-2+,17-12-
InChIKeyHUQMESOUIZJHPP-CTUPFIAASA-N
XLogP3.25
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one
CID 102521319
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one
CID 7279412
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one
CID 596513
ethyl (E)-3-(4-methoxyphenyl)prop-2-enimidate
CID 13378718
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
(E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
CID 134932441

Frequently Asked Questions

What is the IUPAC name of (E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one?
The IUPAC name of (E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one (CID 7103417) is (E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one.
What is the SMILES notation for (E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one?
The canonical SMILES for (E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one is [H]/N=C(/CC(=O)/C=C/c1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of (E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one?
The InChIKey is HUQMESOUIZJHPP-CTUPFIAASA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-19-11-6-3-9(4-7-11)2-5-10(18)8-12(17)13(14,15)16/h2-7,17H,8H2,1H3/b5-2+,17-12-.
What are the key properties of (E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one?
(E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one has a molecular weight of 271.24 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6,6-trifluoro-5-imino-1-(4-methoxyphenyl)hex-1-en-3-one is sourced from PubChem (CID 7103417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).