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

C6H7ClF3NO — CID 2316136

IUPAC(E)-3-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/b4-3+
InChIKeyNFUAUAZBXQLOSH-ONEGZZNKSA-N
MW201.58 g/mol
LogP1.76
Rot. Bonds2

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

(E)-3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2316136) has the molecular formula C6H7ClF3NO and a molecular weight of 201.58 g/mol. Its IUPAC name is (E)-3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
PubChem CID2316136
Molecular FormulaC6H7ClF3NO
Molecular Weight201.58 g/mol
Exact Mass201.02
IUPAC Name(E)-3-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/b4-3+
InChIKeyNFUAUAZBXQLOSH-ONEGZZNKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one (CID 2316136) is (E)-3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-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 (E)-3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is NFUAUAZBXQLOSH-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7ClF3NO/c1-11(2)3-4(7)5(12)6(8,9)10/h3H,1-2H3/b4-3+.
What are the key properties of (E)-3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
(E)-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 (E)-3-chloro-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2316136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).