(3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one

C9H12F3NO — CID 137468419

IUPAC(3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one
SMILESCN/C(=C/C=C(\C)C(F)(F)F)C(C)=O
InChIInChI=1S/C9H12F3NO/c1-6(9(10,11)12)4-5-8(13-3)7(2)14/h4-5,13H,1-3H3/b6-4+,8-5+
InChIKeyRGDCDAWOYRQEFL-HLQBBKRNSA-N
MW207.19 g/mol
LogP2.19
Rot. Bonds3

About (3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one

(3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one (PubChem CID 137468419) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is (3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one
PubChem CID137468419
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name(3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one
SMILESCN/C(=C/C=C(\C)C(F)(F)F)C(C)=O
InChIInChI=1S/C9H12F3NO/c1-6(9(10,11)12)4-5-8(13-3)7(2)14/h4-5,13H,1-3H3/b6-4+,8-5+
InChIKeyRGDCDAWOYRQEFL-HLQBBKRNSA-N
XLogP2.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one?
The IUPAC name of (3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one (CID 137468419) is (3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one is CN/C(=C/C=C(\C)C(F)(F)F)C(C)=O.
What is the InChIKey of (3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one?
The InChIKey is RGDCDAWOYRQEFL-HLQBBKRNSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-6(9(10,11)12)4-5-8(13-3)7(2)14/h4-5,13H,1-3H3/b6-4+,8-5+.
What are the key properties of (3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one?
(3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one has a molecular weight of 207.19 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7,7,7-trifluoro-6-methyl-3-(methylamino)hepta-3,5-dien-2-one is sourced from PubChem (CID 137468419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).