(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one

C15H7BrCl2F3NO — CID 87515012

IUPAC(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
SMILESO=C(/C=C(\c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(Br)nc1
InChIInChI=1S/C15H7BrCl2F3NO/c16-14-2-1-8(7-22-14)13(23)6-12(15(19,20)21)9-3-10(17)5-11(18)4-9/h1-7H/b12-6+
InChIKeyMLSCZQVXLICFAP-WUXMJOGZSA-N
MW425.03 g/mol
LogP5.98
Rot. Bonds3

About (E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one

(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one (PubChem CID 87515012) has the molecular formula C15H7BrCl2F3NO and a molecular weight of 425.03 g/mol. Its IUPAC name is (E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
PubChem CID87515012
Molecular FormulaC15H7BrCl2F3NO
Molecular Weight425.03 g/mol
Exact Mass422.90
IUPAC Name(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
SMILESO=C(/C=C(\c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(Br)nc1
InChIInChI=1S/C15H7BrCl2F3NO/c16-14-2-1-8(7-22-14)13(23)6-12(15(19,20)21)9-3-10(17)5-11(18)4-9/h1-7H/b12-6+
InChIKeyMLSCZQVXLICFAP-WUXMJOGZSA-N
XLogP5.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.03
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The IUPAC name of (E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one (CID 87515012) is (E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The canonical SMILES for (E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one is O=C(/C=C(\c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(Br)nc1.
What is the InChIKey of (E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The InChIKey is MLSCZQVXLICFAP-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H7BrCl2F3NO/c16-14-2-1-8(7-22-14)13(23)6-12(15(19,20)21)9-3-10(17)5-11(18)4-9/h1-7H/b12-6+.
What are the key properties of (E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 425.03 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 87515012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).