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

C12H11ClF3NO — CID 175045989

IUPAC4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCN(C)C(=CC(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClF3NO/c1-17(2)10(7-11(18)12(14,15)16)8-3-5-9(13)6-4-8/h3-7H,1-2H3
InChIKeyWHVCUGHFRSZQBA-UHFFFAOYSA-N
MW277.67 g/mol
LogP3.37
Rot. Bonds3

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

4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 175045989) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
PubChem CID175045989
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCN(C)C(=CC(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClF3NO/c1-17(2)10(7-11(18)12(14,15)16)8-3-5-9(13)6-4-8/h3-7H,1-2H3
InChIKeyWHVCUGHFRSZQBA-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one (CID 175045989) is 4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one is CN(C)C(=CC(=O)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is WHVCUGHFRSZQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c1-17(2)10(7-11(18)12(14,15)16)8-3-5-9(13)6-4-8/h3-7H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 277.67 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 175045989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).