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

C6H8ClF2NO — CID 2341909

IUPAC(E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one
SMILESCN(C)/C=C/C(=O)C(F)(F)Cl
InChIInChI=1S/C6H8ClF2NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3/b4-3+
InChIKeyGXXXAEWLVVIIEC-ONEGZZNKSA-N
MW183.59 g/mol
LogP1.46
Rot. Bonds3

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

(E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one (PubChem CID 2341909) has the molecular formula C6H8ClF2NO and a molecular weight of 183.59 g/mol. Its IUPAC name is (E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one
PubChem CID2341909
Molecular FormulaC6H8ClF2NO
Molecular Weight183.59 g/mol
Exact Mass183.03
IUPAC Name(E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one
SMILESCN(C)/C=C/C(=O)C(F)(F)Cl
InChIInChI=1S/C6H8ClF2NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3/b4-3+
InChIKeyGXXXAEWLVVIIEC-ONEGZZNKSA-N
XLogP1.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one?
The IUPAC name of (E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one (CID 2341909) is (E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for (E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one?
The canonical SMILES for (E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one is CN(C)/C=C/C(=O)C(F)(F)Cl.
What is the InChIKey of (E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one?
The InChIKey is GXXXAEWLVVIIEC-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8ClF2NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3/b4-3+.
What are the key properties of (E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one?
(E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one has a molecular weight of 183.59 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 2341909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).