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

C13H18F3NO — CID 135074276

IUPAC(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one
SMILESC#CCN(CCC)/C(=C/C(=O)C(F)(F)F)CCC
InChIInChI=1S/C13H18F3NO/c1-4-7-11(10-12(18)13(14,15)16)17(8-5-2)9-6-3/h2,10H,4,6-9H2,1,3H3/b11-10+
InChIKeyHPHBUAXKCIQXHW-ZHACJKMWSA-N
MW261.29 g/mol
LogP3.15
Rot. Bonds7

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

(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one (PubChem CID 135074276) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one
PubChem CID135074276
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one
SMILESC#CCN(CCC)/C(=C/C(=O)C(F)(F)F)CCC
InChIInChI=1S/C13H18F3NO/c1-4-7-11(10-12(18)13(14,15)16)17(8-5-2)9-6-3/h2,10H,4,6-9H2,1,3H3/b11-10+
InChIKeyHPHBUAXKCIQXHW-ZHACJKMWSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one (CID 135074276) is (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one is C#CCN(CCC)/C(=C/C(=O)C(F)(F)F)CCC.
What is the InChIKey of (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one?
The InChIKey is HPHBUAXKCIQXHW-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-4-7-11(10-12(18)13(14,15)16)17(8-5-2)9-6-3/h2,10H,4,6-9H2,1,3H3/b11-10+.
What are the key properties of (E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one?
(E)-1,1,1-trifluoro-4-[propyl(prop-2-ynyl)amino]hept-3-en-2-one has a molecular weight of 261.29 g/mol, XLogP of 3.15, 7 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]hept-3-en-2-one is sourced from PubChem (CID 135074276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).