(Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one

C6H6F3NO — CID 90918047

IUPAC(Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one
SMILESC=N/C(=C\C(C)=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO/c1-4(11)3-5(10-2)6(7,8)9/h3H,2H2,1H3/b5-3-
InChIKeyOTHBEOXGYNPQDZ-HYXAFXHYSA-N
MW165.11 g/mol
LogP1.72
Rot. Bonds2

About (Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one

(Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one (PubChem CID 90918047) has the molecular formula C6H6F3NO and a molecular weight of 165.11 g/mol. Its IUPAC name is (Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one
PubChem CID90918047
Molecular FormulaC6H6F3NO
Molecular Weight165.11 g/mol
Exact Mass165.04
IUPAC Name(Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one
SMILESC=N/C(=C\C(C)=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO/c1-4(11)3-5(10-2)6(7,8)9/h3H,2H2,1H3/b5-3-
InChIKeyOTHBEOXGYNPQDZ-HYXAFXHYSA-N
XLogP1.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.11
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine
CID 143072468
iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 159919059
cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 155886786
bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 170920124
copper;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 58773962
praseodymium(3+);1,1,1-trifluoro-4-oxopent-2-en-2-olate
CID 53395449
magnesium (E)-1,1,1-trifluoro-4-oxopent-2-en-2-olate
CID 44717569
indium(3+);tris(1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 2775146
cobalt;bis((Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one);hydrate
CID 54669728
samarium(3+);(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate
CID 15242750
magnesium;bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate);dihydrate
CID 56776511
(E)-5-fluoro-4,5-dimethylhex-3-en-2-one
CID 12601610

Frequently Asked Questions

What is the IUPAC name of (Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one?
The IUPAC name of (Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one (CID 90918047) is (Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one.
What is the SMILES notation for (Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one?
The canonical SMILES for (Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one is C=N/C(=C\C(C)=O)C(F)(F)F.
What is the InChIKey of (Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one?
The InChIKey is OTHBEOXGYNPQDZ-HYXAFXHYSA-N. The full InChI is InChI=1S/C6H6F3NO/c1-4(11)3-5(10-2)6(7,8)9/h3H,2H2,1H3/b5-3-.
What are the key properties of (Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one?
(Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one has a molecular weight of 165.11 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one is sourced from PubChem (CID 90918047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).