1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one

C12H10BrF3O — CID 114974910

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one
SMILESC=CCCC(=O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H10BrF3O/c1-2-3-4-11(17)9-7-8(12(14,15)16)5-6-10(9)13/h2,5-7H,1,3-4H2
InChIKeyGNMZPVSNWUTTAF-UHFFFAOYSA-N
MW307.11 g/mol
LogP4.62
Rot. Bonds4

About 1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one

1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one (PubChem CID 114974910) has the molecular formula C12H10BrF3O and a molecular weight of 307.11 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one
PubChem CID114974910
Molecular FormulaC12H10BrF3O
Molecular Weight307.11 g/mol
Exact Mass305.99
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one
SMILESC=CCCC(=O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H10BrF3O/c1-2-3-4-11(17)9-7-8(12(14,15)16)5-6-10(9)13/h2,5-7H,1,3-4H2
InChIKeyGNMZPVSNWUTTAF-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.11
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one
CID 134622834
1-(2,4-dibromophenyl)pent-4-en-1-one
CID 107944518
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171207213
2-bromo-N-(2-methoxyethyl)-N-prop-2-enyl-5-(trifluoromethyl)benzamide
CID 103339064
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone
CID 115786406
2-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-5-(trifluoromethyl)benzamide
CID 103819616
1-(5-bromo-2-chlorophenyl)pent-4-en-1-one
CID 114974896
[2-bromo-5-(trifluoromethyl)phenyl]-(3,5-difluorophenyl)methanone
CID 114970525
(3-bromo-2-fluorophenyl)-[2-bromo-5-(trifluoromethyl)phenyl]methanone
CID 106647447
5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one
CID 146009577
2-bromo-N-(2,2-dimethylbutyl)-5-(trifluoromethyl)benzamide
CID 103461931

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one (CID 114974910) is 1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one is C=CCCC(=O)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one?
The InChIKey is GNMZPVSNWUTTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3O/c1-2-3-4-11(17)9-7-8(12(14,15)16)5-6-10(9)13/h2,5-7H,1,3-4H2.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one?
1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one has a molecular weight of 307.11 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one is sourced from PubChem (CID 114974910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).