(E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C16H10BrF3O — CID 6241202

IUPAC(E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccccc1Br
InChIInChI=1S/C16H10BrF3O/c17-14-4-2-1-3-13(14)15(21)10-7-11-5-8-12(9-6-11)16(18,19)20/h1-10H/b10-7+
InChIKeyIINIOXGRLNORCM-JXMROGBWSA-N
MW355.15 g/mol
LogP5.36
Rot. Bonds3

About (E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 6241202) has the molecular formula C16H10BrF3O and a molecular weight of 355.15 g/mol. Its IUPAC name is (E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID6241202
Molecular FormulaC16H10BrF3O
Molecular Weight355.15 g/mol
Exact Mass353.99
IUPAC Name(E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccccc1Br
InChIInChI=1S/C16H10BrF3O/c17-14-4-2-1-3-13(14)15(21)10-7-11-5-8-12(9-6-11)16(18,19)20/h1-10H/b10-7+
InChIKeyIINIOXGRLNORCM-JXMROGBWSA-N
XLogP5.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.15
LogP ≤ 55.36
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-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 6241202) is (E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccccc1Br.
What is the InChIKey of (E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is IINIOXGRLNORCM-JXMROGBWSA-N. The full InChI is InChI=1S/C16H10BrF3O/c17-14-4-2-1-3-13(14)15(21)10-7-11-5-8-12(9-6-11)16(18,19)20/h1-10H/b10-7+.
What are the key properties of (E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 355.15 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6241202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).