4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one

C13H14F3NO — CID 140823671

IUPAC4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)C(=CN(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-9(18)12(8-17(2)3)10-4-6-11(7-5-10)13(14,15)16/h4-8H,1-3H3
InChIKeyMZJBZSWYLDWGKT-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.20
Rot. Bonds3

About 4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one

4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 140823671) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID140823671
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)C(=CN(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-9(18)12(8-17(2)3)10-4-6-11(7-5-10)13(14,15)16/h4-8H,1-3H3
InChIKeyMZJBZSWYLDWGKT-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.20
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-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 90047932
(3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one
CID 141194637
(Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one
CID 13091149
N-hydroxy-N-methyl-4-(trifluoromethyl)benzamide
CID 10420962
methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate
CID 54335728
4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one
CID 70074758
(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 132542566
(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6075100
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
CID 138972899
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 141194647

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of 4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one (CID 140823671) is 4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for 4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for 4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one is CC(=O)C(=CN(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is MZJBZSWYLDWGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-9(18)12(8-17(2)3)10-4-6-11(7-5-10)13(14,15)16/h4-8H,1-3H3.
What are the key properties of 4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 257.25 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 140823671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).