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

C17H10BrCl2F3O — CID 72735842

IUPAC(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Br
InChIInChI=1S/C17H10BrCl2F3O/c1-9-4-10(2-3-15(9)18)16(24)8-14(17(21,22)23)11-5-12(19)7-13(20)6-11/h2-8H,1H3/b14-8+
InChIKeyXRLMWBNXKABBKG-RIYZIHGNSA-N
MW438.07 g/mol
LogP6.89
Rot. Bonds3

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

(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one (PubChem CID 72735842) has the molecular formula C17H10BrCl2F3O and a molecular weight of 438.07 g/mol. Its IUPAC name is (E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
PubChem CID72735842
Molecular FormulaC17H10BrCl2F3O
Molecular Weight438.07 g/mol
Exact Mass435.92
IUPAC Name(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Br
InChIInChI=1S/C17H10BrCl2F3O/c1-9-4-10(2-3-15(9)18)16(24)8-14(17(21,22)23)11-5-12(19)7-13(20)6-11/h2-8H,1H3/b14-8+
InChIKeyXRLMWBNXKABBKG-RIYZIHGNSA-N
XLogP6.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.07
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one (CID 72735842) is (E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one is Cc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Br.
What is the InChIKey of (E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The InChIKey is XRLMWBNXKABBKG-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H10BrCl2F3O/c1-9-4-10(2-3-15(9)18)16(24)8-14(17(21,22)23)11-5-12(19)7-13(20)6-11/h2-8H,1H3/b14-8+.
What are the key properties of (E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 438.07 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 72735842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).