(3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one

C16H20F3NO — CID 129293863

IUPAC(3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one
SMILESCCC(C)/C(=C/N(CC)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C16H20F3NO/c1-4-12(3)14(15(21)16(17,18)19)11-20(5-2)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3/b14-11-
InChIKeyNFKXDTFKOXKRAG-KAMYIIQDSA-N
MW299.34 g/mol
LogP4.57
Rot. Bonds6

About (3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one

(3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one (PubChem CID 129293863) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is (3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one
PubChem CID129293863
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name(3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one
SMILESCCC(C)/C(=C/N(CC)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C16H20F3NO/c1-4-12(3)14(15(21)16(17,18)19)11-20(5-2)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3/b14-11-
InChIKeyNFKXDTFKOXKRAG-KAMYIIQDSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 134192725
(1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane
CID 145337069
(Z)-4-(N-ethyl-4-methoxyanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293885
(E)-4-(N-ethylanilino)-N,N-dimethyl-2-oxo-3-phenylbut-3-enamide
CID 129293986
N,N-diphenylaniline;2,2,2-trifluoroacetic acid
CID 162535406
(Z)-4-[ethyl-[4-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293830
ethene;3,3,3-trifluoro-N-(2-methylpropyl)-N-phenyl-2-(trifluoromethyl)propanamide
CID 90927173
2-phenylbutan-2-yl 2-methylbutanoate
CID 59331016
2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one
CID 130457174
(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide
CID 108833684
(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid
CID 87065606
2-ethylidene-3-methylpentanoic acid
CID 53446763

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one?
The IUPAC name of (3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one (CID 129293863) is (3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one.
What is the SMILES notation for (3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one?
The canonical SMILES for (3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one is CCC(C)/C(=C/N(CC)c1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of (3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one?
The InChIKey is NFKXDTFKOXKRAG-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H20F3NO/c1-4-12(3)14(15(21)16(17,18)19)11-20(5-2)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3/b14-11-.
What are the key properties of (3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one?
(3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one has a molecular weight of 299.34 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one is sourced from PubChem (CID 129293863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).