(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one

C13H14F3NO — CID 67946359

IUPAC(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESC/C(=C/C(=O)c1cccc(C(F)(F)F)c1)N(C)C
InChIInChI=1S/C13H14F3NO/c1-9(17(2)3)7-12(18)10-5-4-6-11(8-10)13(14,15)16/h4-8H,1-3H3/b9-7-
InChIKeyYAXJIMUPTRNSNK-CLFYSBASSA-N
MW257.25 g/mol
LogP3.35
Rot. Bonds3

About (Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one

(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one (PubChem CID 67946359) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
PubChem CID67946359
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESC/C(=C/C(=O)c1cccc(C(F)(F)F)c1)N(C)C
InChIInChI=1S/C13H14F3NO/c1-9(17(2)3)7-12(18)10-5-4-6-11(8-10)13(14,15)16/h4-8H,1-3H3/b9-7-
InChIKeyYAXJIMUPTRNSNK-CLFYSBASSA-N
XLogP3.35
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 ≤ 53.35
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)-3-amino-1,3-bis[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 177472811
(E)-3-(dimethylamino)-1-phenylbut-2-en-1-one
CID 11019632
N,N-dimethyl-3-(trifluoromethyl)benzenecarbothioamide
CID 147361423
(E)-1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 87515366
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]benzamide
CID 166329824
(E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione
CID 10999779
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
(E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid
CID 155125622

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one (CID 67946359) is (Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one is C/C(=C/C(=O)c1cccc(C(F)(F)F)c1)N(C)C.
What is the InChIKey of (Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The InChIKey is YAXJIMUPTRNSNK-CLFYSBASSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-9(17(2)3)7-12(18)10-5-4-6-11(8-10)13(14,15)16/h4-8H,1-3H3/b9-7-.
What are the key properties of (Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one has a molecular weight of 257.25 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one is sourced from PubChem (CID 67946359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).