3,3-difluoro-1-(methylamino)pent-4-en-2-one

C6H9F2NO — CID 91024505

IUPAC3,3-difluoro-1-(methylamino)pent-4-en-2-one
SMILESC=CC(F)(F)C(=O)CNC
InChIInChI=1S/C6H9F2NO/c1-3-6(7,8)5(10)4-9-2/h3,9H,1,4H2,2H3
InChIKeyLHMJZRULBJOVBZ-UHFFFAOYSA-N
MW149.14 g/mol
LogP0.60
Rot. Bonds4

About 3,3-difluoro-1-(methylamino)pent-4-en-2-one

3,3-difluoro-1-(methylamino)pent-4-en-2-one (PubChem CID 91024505) has the molecular formula C6H9F2NO and a molecular weight of 149.14 g/mol. Its IUPAC name is 3,3-difluoro-1-(methylamino)pent-4-en-2-one.

Molecular Properties

Compound Name3,3-difluoro-1-(methylamino)pent-4-en-2-one
PubChem CID91024505
Molecular FormulaC6H9F2NO
Molecular Weight149.14 g/mol
Exact Mass149.07
IUPAC Name3,3-difluoro-1-(methylamino)pent-4-en-2-one
SMILESC=CC(F)(F)C(=O)CNC
InChIInChI=1S/C6H9F2NO/c1-3-6(7,8)5(10)4-9-2/h3,9H,1,4H2,2H3
InChIKeyLHMJZRULBJOVBZ-UHFFFAOYSA-N
XLogP0.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.14
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2,2-Trifluoroethylamino)pent-4-en-2-one
CID 116588473
1-(2,2,2-Trifluoroethylamino)hex-5-en-2-one
CID 116588530
1-(2,2,2-Trifluoroethylamino)but-3-en-2-one
CID 116588574
1-(Methylamino)-3-(trifluoromethyl)but-3-en-2-one
CID 130564994
1-(Methylamino)pent-4-en-2-one
CID 116553684
1-(Ethylamino)pent-4-en-2-one
CID 116562428

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(methylamino)pent-4-en-2-one?
The IUPAC name of 3,3-difluoro-1-(methylamino)pent-4-en-2-one (CID 91024505) is 3,3-difluoro-1-(methylamino)pent-4-en-2-one.
What is the SMILES notation for 3,3-difluoro-1-(methylamino)pent-4-en-2-one?
The canonical SMILES for 3,3-difluoro-1-(methylamino)pent-4-en-2-one is C=CC(F)(F)C(=O)CNC.
What is the InChIKey of 3,3-difluoro-1-(methylamino)pent-4-en-2-one?
The InChIKey is LHMJZRULBJOVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO/c1-3-6(7,8)5(10)4-9-2/h3,9H,1,4H2,2H3.
What are the key properties of 3,3-difluoro-1-(methylamino)pent-4-en-2-one?
3,3-difluoro-1-(methylamino)pent-4-en-2-one has a molecular weight of 149.14 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(methylamino)pent-4-en-2-one is sourced from PubChem (CID 91024505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).