(3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one

C12H8BrF3O — CID 10780875

IUPAC(3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one
SMILESO=C(/C=C/C=C/c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H8BrF3O/c13-10-7-5-9(6-8-10)3-1-2-4-11(17)12(14,15)16/h1-8H/b3-1+,4-2+
InChIKeyJJNJTGCRVNINME-ZPUQHVIOSA-N
MW305.09 g/mol
LogP4.15
Rot. Bonds3

About (3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one

(3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one (PubChem CID 10780875) has the molecular formula C12H8BrF3O and a molecular weight of 305.09 g/mol. Its IUPAC name is (3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one
PubChem CID10780875
Molecular FormulaC12H8BrF3O
Molecular Weight305.09 g/mol
Exact Mass303.97
IUPAC Name(3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one
SMILESO=C(/C=C/C=C/c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H8BrF3O/c13-10-7-5-9(6-8-10)3-1-2-4-11(17)12(14,15)16/h1-8H/b3-1+,4-2+
InChIKeyJJNJTGCRVNINME-ZPUQHVIOSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.09
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one (CID 10780875) is (3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one is O=C(/C=C/C=C/c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one?
The InChIKey is JJNJTGCRVNINME-ZPUQHVIOSA-N. The full InChI is InChI=1S/C12H8BrF3O/c13-10-7-5-9(6-8-10)3-1-2-4-11(17)12(14,15)16/h1-8H/b3-1+,4-2+.
What are the key properties of (3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one?
(3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one has a molecular weight of 305.09 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one is sourced from PubChem (CID 10780875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).