(4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one

C11H14F3NO — CID 88966370

IUPAC(4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one
SMILESC=C/C(=C\N=C(/CC)C(F)(F)F)C(=O)CC
InChIInChI=1S/C11H14F3NO/c1-4-8(9(16)5-2)7-15-10(6-3)11(12,13)14/h4,7H,1,5-6H2,2-3H3/b8-7+,15-10+
InChIKeyZZSONTDBWZFUCX-ARADJAMMSA-N
MW233.23 g/mol
LogP3.45
Rot. Bonds5

About (4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one

(4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one (PubChem CID 88966370) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is (4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one.

Molecular Properties

Compound Name(4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one
PubChem CID88966370
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name(4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one
SMILESC=C/C(=C\N=C(/CC)C(F)(F)F)C(=O)CC
InChIInChI=1S/C11H14F3NO/c1-4-8(9(16)5-2)7-15-10(6-3)11(12,13)14/h4,7H,1,5-6H2,2-3H3/b8-7+,15-10+
InChIKeyZZSONTDBWZFUCX-ARADJAMMSA-N
XLogP3.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 53.45
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one?
The IUPAC name of (4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one (CID 88966370) is (4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one.
What is the SMILES notation for (4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one?
The canonical SMILES for (4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one is C=C/C(=C\N=C(/CC)C(F)(F)F)C(=O)CC.
What is the InChIKey of (4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one?
The InChIKey is ZZSONTDBWZFUCX-ARADJAMMSA-N. The full InChI is InChI=1S/C11H14F3NO/c1-4-8(9(16)5-2)7-15-10(6-3)11(12,13)14/h4,7H,1,5-6H2,2-3H3/b8-7+,15-10+.
What are the key properties of (4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one?
(4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one has a molecular weight of 233.23 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one is sourced from PubChem (CID 88966370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).