(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one

C14H14F3NO — CID 1479406

IUPAC(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
SMILESCN(C)/C=C/C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO/c1-18(2)9-8-13(19)7-6-11-4-3-5-12(10-11)14(15,16)17/h3-10H,1-2H3/b7-6+,9-8+
InChIKeyMJZCCUFMEHAHAA-BLHCBFLLSA-N
MW269.27 g/mol
LogP3.36
Rot. Bonds4

About (1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one

(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one (PubChem CID 1479406) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is (1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
PubChem CID1479406
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
SMILESCN(C)/C=C/C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO/c1-18(2)9-8-13(19)7-6-11-4-3-5-12(10-11)14(15,16)17/h3-10H,1-2H3/b7-6+,9-8+
InChIKeyMJZCCUFMEHAHAA-BLHCBFLLSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.36
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

(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
(E)-N-decyl-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353236
(E)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 26774017
(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 44591446
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9303701
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 115047717
(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide
CID 5353243
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53310694
(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2666962

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one (CID 1479406) is (1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one is CN(C)/C=C/C(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The InChIKey is MJZCCUFMEHAHAA-BLHCBFLLSA-N. The full InChI is InChI=1S/C14H14F3NO/c1-18(2)9-8-13(19)7-6-11-4-3-5-12(10-11)14(15,16)17/h3-10H,1-2H3/b7-6+,9-8+.
What are the key properties of (1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one has a molecular weight of 269.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 1479406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).