(E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one

C11H8BrF3O2 — CID 146011288

IUPAC(E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one
SMILESC/C=C/C(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H8BrF3O2/c1-2-3-9(16)8-5-4-7(12)6-10(8)17-11(13,14)15/h2-6H,1H3/b3-2+
InChIKeySQDGECRNFYPQBP-NSCUHMNNSA-N
MW309.08 g/mol
LogP4.11
Rot. Bonds3

About (E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one

(E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one (PubChem CID 146011288) has the molecular formula C11H8BrF3O2 and a molecular weight of 309.08 g/mol. Its IUPAC name is (E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one
PubChem CID146011288
Molecular FormulaC11H8BrF3O2
Molecular Weight309.08 g/mol
Exact Mass307.97
IUPAC Name(E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one
SMILESC/C=C/C(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H8BrF3O2/c1-2-3-9(16)8-5-4-7(12)6-10(8)17-11(13,14)15/h2-6H,1H3/b3-2+
InChIKeySQDGECRNFYPQBP-NSCUHMNNSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.08
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 146011321
(E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one
CID 146010856
2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 146011302
5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one
CID 146011315
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
5-bromo-2-(trifluoromethoxy)benzamide
CID 155804273
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
4-bromo-1-methyl-2-(trifluoromethoxy)benzene;ethane
CID 143646711
[4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647360
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272
(5-bromo-2-methylphenyl)-[2-(trifluoromethoxy)phenyl]methanone
CID 114970316

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one (CID 146011288) is (E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one is C/C=C/C(=O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of (E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one?
The InChIKey is SQDGECRNFYPQBP-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H8BrF3O2/c1-2-3-9(16)8-5-4-7(12)6-10(8)17-11(13,14)15/h2-6H,1H3/b3-2+.
What are the key properties of (E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one?
(E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one has a molecular weight of 309.08 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one is sourced from PubChem (CID 146011288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).