(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one

C12H16F3NO — CID 71560827

IUPAC(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one
SMILESC#CCN(CCC)/C(=C/C(=O)C(F)(F)F)CC
InChIInChI=1S/C12H16F3NO/c1-4-7-16(8-5-2)10(6-3)9-11(17)12(13,14)15/h1,9H,5-8H2,2-3H3/b10-9+
InChIKeyUNRWSHQYENAHLP-MDZDMXLPSA-N
MW247.26 g/mol
LogP2.76
Rot. Bonds6

About (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one

(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one (PubChem CID 71560827) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one
PubChem CID71560827
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one
SMILESC#CCN(CCC)/C(=C/C(=O)C(F)(F)F)CC
InChIInChI=1S/C12H16F3NO/c1-4-7-16(8-5-2)10(6-3)9-11(17)12(13,14)15/h1,9H,5-8H2,2-3H3/b10-9+
InChIKeyUNRWSHQYENAHLP-MDZDMXLPSA-N
XLogP2.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(e)-4-(Butylmethylamino)-1,1,1-trifluoro-3-penten-2-one
CID 129706853
(e)-4-Dibutylamino-1,1,1-trifluoro-3-penten-2-one
CID 129706979
(e)-1,1,1-Trifluoro-4-[propyl(2-propynyl)amino]-3-penten-2-one
CID 129767339
(z)-1,1,1-Trifluoro-4-(2-propynylamino)-3-pentene-2-one
CID 129767376
(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one
CID 135074276
2-(Difluoromethyl)-1,6-dimethylpyridin-4-one
CID 151980190
2-Ethyl-1-methyl-6-(trifluoromethyl)pyridin-4-one
CID 168208303
1-Methyl-2-propan-2-yl-6-(trifluoromethyl)pyridin-4-one
CID 168208856
1,2-Dimethyl-6-(trifluoromethyl)pyridin-4-one
CID 169698605
(E)-1,1,1-trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one
CID 8003273
(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one
CID 56590318
1,1,1-Trifluoro-4-pyrrolidin-1-ylpent-3-en-2-one
CID 78591676

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one (CID 71560827) is (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one is C#CCN(CCC)/C(=C/C(=O)C(F)(F)F)CC.
What is the InChIKey of (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one?
The InChIKey is UNRWSHQYENAHLP-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-4-7-16(8-5-2)10(6-3)9-11(17)12(13,14)15/h1,9H,5-8H2,2-3H3/b10-9+.
What are the key properties of (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one?
(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one has a molecular weight of 247.26 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hex-3-en-2-one is sourced from PubChem (CID 71560827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).