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

C14H20F3NO — CID 56590318

IUPAC(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one
SMILESC#CCN(CCC)/C(=C/C(=O)C(F)(F)F)CCCC
InChIInChI=1S/C14H20F3NO/c1-4-7-8-12(11-13(19)14(15,16)17)18(9-5-2)10-6-3/h2,11H,4,6-10H2,1,3H3/b12-11+
InChIKeyRAAFTJRXUDAJTA-VAWYXSNFSA-N
MW275.31 g/mol
LogP3.54
Rot. Bonds8

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

(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one (PubChem CID 56590318) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one
PubChem CID56590318
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one
SMILESC#CCN(CCC)/C(=C/C(=O)C(F)(F)F)CCCC
InChIInChI=1S/C14H20F3NO/c1-4-7-8-12(11-13(19)14(15,16)17)18(9-5-2)10-6-3/h2,11H,4,6-10H2,1,3H3/b12-11+
InChIKeyRAAFTJRXUDAJTA-VAWYXSNFSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.54
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'}

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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(prop-2-ynyl)amino]hex-3-en-2-one
CID 71560827
(e)-1,1,1-Trifluoro-4-[propyl(2-propynyl)amino]-3-penten-2-one
CID 129767339
(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one
CID 135074276
3-[Methyl(2,2,2-trifluoroethyl)amino]cyclopent-2-en-1-one
CID 104787736
3-[Ethyl(2,2,2-trifluoroethyl)amino]cyclopent-2-en-1-one
CID 104787838
3-[Propyl(2,2,2-trifluoroethyl)amino]cyclopent-2-en-1-one
CID 104787843
3-[Propan-2-yl(2,2,2-trifluoroethyl)amino]cyclopent-2-en-1-one
CID 104787844
3-[Methyl(3,3,3-trifluoropropyl)amino]cyclopent-2-en-1-one
CID 104787967
3-[2,2-Difluoroethyl(methyl)amino]cyclopent-2-en-1-one
CID 116315363
(Z)-4-[butyl(prop-1-ynyl)amino]pent-3-en-2-one
CID 101245848

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one (CID 56590318) is (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one is C#CCN(CCC)/C(=C/C(=O)C(F)(F)F)CCCC.
What is the InChIKey of (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one?
The InChIKey is RAAFTJRXUDAJTA-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-4-7-8-12(11-13(19)14(15,16)17)18(9-5-2)10-6-3/h2,11H,4,6-10H2,1,3H3/b12-11+.
What are the key properties of (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one?
(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]oct-3-en-2-one has a molecular weight of 275.31 g/mol, XLogP of 3.54, 8 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]oct-3-en-2-one is sourced from PubChem (CID 56590318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).