(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one

C12H12F3NO — CID 132542566

IUPAC(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
SMILESCN(C)/C=C(/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-16(2)8-10(11(17)12(13,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyWRIRYZQFQHYJJZ-CSKARUKUSA-N
MW243.23 g/mol
LogP2.72
Rot. Bonds3

About (E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one

(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one (PubChem CID 132542566) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
PubChem CID132542566
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
SMILESCN(C)/C=C(/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-16(2)8-10(11(17)12(13,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyWRIRYZQFQHYJJZ-CSKARUKUSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.72
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

4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one
CID 70074758
(Z)-4-[ethyl-[4-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293830
3-(dimethylamino)-1,2-diphenylprop-2-en-1-one;ethane
CID 90689450
(Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 134192750
(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one
CID 2780790
(Z)-4-(N-ethyl-4-methoxyanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293885
(Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 134192725
1-(dimethylamino)-2-phenylhex-1-en-3-one
CID 67384334
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
(E)-3-(dimethylamino)-2-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 15729872
4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 140823671
(1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane
CID 145337069

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The IUPAC name of (E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one (CID 132542566) is (E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The canonical SMILES for (E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one is CN(C)/C=C(/C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The InChIKey is WRIRYZQFQHYJJZ-CSKARUKUSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-16(2)8-10(11(17)12(13,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+.
What are the key properties of (E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one has a molecular weight of 243.23 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one is sourced from PubChem (CID 132542566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).