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

C10H7ClF3NO — CID 45105884

IUPAC(Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one
SMILESN/C(=C\C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClF3NO/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5H,15H2/b8-5-
InChIKeyXPKSEQXIKFUSCO-YVMONPNESA-N
MW249.62 g/mol
LogP2.77
Rot. Bonds2

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

(Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 45105884) has the molecular formula C10H7ClF3NO and a molecular weight of 249.62 g/mol. Its IUPAC name is (Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one
PubChem CID45105884
Molecular FormulaC10H7ClF3NO
Molecular Weight249.62 g/mol
Exact Mass249.02
IUPAC Name(Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one
SMILESN/C(=C\C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClF3NO/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5H,15H2/b8-5-
InChIKeyXPKSEQXIKFUSCO-YVMONPNESA-N
XLogP2.77
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 52.77
H-Bond Donors ≤ 51
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 (Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one (CID 45105884) is (Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one is N/C(=C\C(=O)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is XPKSEQXIKFUSCO-YVMONPNESA-N. The full InChI is InChI=1S/C10H7ClF3NO/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5H,15H2/b8-5-.
What are the key properties of (Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one?
(Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 249.62 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 45105884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).