3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one

C6H7ClF3NO — CID 4110204

IUPAC3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCN(C)C=C(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C6H7ClF3NO/c1-11(2)3-4(7)5(12)6(8,9)10/h3H,1-2H3
InChIKeyNFUAUAZBXQLOSH-UHFFFAOYSA-N
MW201.58 g/mol
LogP1.76
Rot. Bonds2

About 3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one

3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 4110204) has the molecular formula C6H7ClF3NO and a molecular weight of 201.58 g/mol. Its IUPAC name is 3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
PubChem CID4110204
Molecular FormulaC6H7ClF3NO
Molecular Weight201.58 g/mol
Exact Mass201.02
IUPAC Name3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCN(C)C=C(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C6H7ClF3NO/c1-11(2)3-4(7)5(12)6(8,9)10/h3H,1-2H3
InChIKeyNFUAUAZBXQLOSH-UHFFFAOYSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.58
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one (CID 4110204) is 3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one is CN(C)C=C(Cl)C(=O)C(F)(F)F.
What is the InChIKey of 3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is NFUAUAZBXQLOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF3NO/c1-11(2)3-4(7)5(12)6(8,9)10/h3H,1-2H3.
What are the key properties of 3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 201.58 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 4110204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).