(3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one

C6H6F3NO — CID 176670545

IUPAC(3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one
SMILESC=C/C(N)=C\C(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO/c1-2-4(10)3-5(11)6(7,8)9/h2-3H,1,10H2/b4-3+
InChIKeyPXEKLUDKXIMECP-ONEGZZNKSA-N
MW165.11 g/mol
LogP1.15
Rot. Bonds2

About (3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one

(3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one (PubChem CID 176670545) has the molecular formula C6H6F3NO and a molecular weight of 165.11 g/mol. Its IUPAC name is (3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one
PubChem CID176670545
Molecular FormulaC6H6F3NO
Molecular Weight165.11 g/mol
Exact Mass165.04
IUPAC Name(3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one
SMILESC=C/C(N)=C\C(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO/c1-2-4(10)3-5(11)6(7,8)9/h2-3H,1,10H2/b4-3+
InChIKeyPXEKLUDKXIMECP-ONEGZZNKSA-N
XLogP1.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.11
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-amino-1,1,1,5,5,6,6,6-octafluorohex-3-en-2-one
CID 117063906
4,4-difluorohexa-1,5-dien-3-one
CID 54144679
erbium;tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one)
CID 102601436
tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);praseodymium
CID 6174066
tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)
CID 159734107
cobalt(3+);tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 175687596
cesium (Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate
CID 102602232
tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);ytterbium;dihydrate
CID 138375745
strontium bis(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 132989327
bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);nickel;hydrate
CID 118797553
CID 170999876
CID 170999876
(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;(E)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;manganese(2+)
CID 50909026

Frequently Asked Questions

What is the IUPAC name of (3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one?
The IUPAC name of (3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one (CID 176670545) is (3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one?
The canonical SMILES for (3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one is C=C/C(N)=C\C(=O)C(F)(F)F.
What is the InChIKey of (3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one?
The InChIKey is PXEKLUDKXIMECP-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H6F3NO/c1-2-4(10)3-5(11)6(7,8)9/h2-3H,1,10H2/b4-3+.
What are the key properties of (3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one?
(3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one has a molecular weight of 165.11 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one is sourced from PubChem (CID 176670545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).