(3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one

C7H9F2NO — CID 59431996

IUPAC(3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one
SMILESCN/C(=C/C=C(F)F)C(C)=O
InChIInChI=1S/C7H9F2NO/c1-5(11)6(10-2)3-4-7(8)9/h3-4,10H,1-2H3/b6-3+
InChIKeyUGBCSWJYOMVOBU-ZZXKWVIFSA-N
MW161.15 g/mol
LogP1.46
Rot. Bonds3

About (3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one

(3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one (PubChem CID 59431996) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is (3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one
PubChem CID59431996
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name(3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one
SMILESCN/C(=C/C=C(F)F)C(C)=O
InChIInChI=1S/C7H9F2NO/c1-5(11)6(10-2)3-4-7(8)9/h3-4,10H,1-2H3/b6-3+
InChIKeyUGBCSWJYOMVOBU-ZZXKWVIFSA-N
XLogP1.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 51.46
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)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one?
The IUPAC name of (3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one (CID 59431996) is (3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one?
The canonical SMILES for (3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one is CN/C(=C/C=C(F)F)C(C)=O.
What is the InChIKey of (3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one?
The InChIKey is UGBCSWJYOMVOBU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H9F2NO/c1-5(11)6(10-2)3-4-7(8)9/h3-4,10H,1-2H3/b6-3+.
What are the key properties of (3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one?
(3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one has a molecular weight of 161.15 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6,6-difluoro-3-(methylamino)hexa-3,5-dien-2-one is sourced from PubChem (CID 59431996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).