(E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one

C9H12F3NO — CID 155280906

IUPAC(E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one
SMILESCCC(=O)/C(C)=C/C(=N\C)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-4-7(14)6(2)5-8(13-3)9(10,11)12/h5H,4H2,1-3H3/b6-5+,13-8+
InChIKeyZQJPFSCBZXUAHG-RJZLBLBSSA-N
MW207.19 g/mol
LogP2.54
Rot. Bonds3

About (E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one

(E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one (PubChem CID 155280906) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is (E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one.

Molecular Properties

Compound Name(E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one
PubChem CID155280906
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name(E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one
SMILESCCC(=O)/C(C)=C/C(=N\C)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-4-7(14)6(2)5-8(13-3)9(10,11)12/h5H,4H2,1-3H3/b6-5+,13-8+
InChIKeyZQJPFSCBZXUAHG-RJZLBLBSSA-N
XLogP2.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of (E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one?
The IUPAC name of (E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one (CID 155280906) is (E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one.
What is the SMILES notation for (E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one?
The canonical SMILES for (E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one is CCC(=O)/C(C)=C/C(=N\C)C(F)(F)F.
What is the InChIKey of (E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one?
The InChIKey is ZQJPFSCBZXUAHG-RJZLBLBSSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-4-7(14)6(2)5-8(13-3)9(10,11)12/h5H,4H2,1-3H3/b6-5+,13-8+.
What are the key properties of (E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one?
(E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one has a molecular weight of 207.19 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one is sourced from PubChem (CID 155280906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).