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

C10H6BrF3O — CID 114982493

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C10H6BrF3O/c1-2-9(15)6-3-4-8(11)7(5-6)10(12,13)14/h2-5H,1H2
InChIKeyNLPDRUOIEGRYAL-UHFFFAOYSA-N
MW279.06 g/mol
LogP3.84
Rot. Bonds2

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

1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 114982493) has the molecular formula C10H6BrF3O and a molecular weight of 279.06 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID114982493
Molecular FormulaC10H6BrF3O
Molecular Weight279.06 g/mol
Exact Mass277.96
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C10H6BrF3O/c1-2-9(15)6-3-4-8(11)7(5-6)10(12,13)14/h2-5H,1H2
InChIKeyNLPDRUOIEGRYAL-UHFFFAOYSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.06
LogP ≤ 53.84
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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Related Compounds

N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone
CID 130137126
[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 81425967
ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
CID 19358354
[4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylphenyl)methanone
CID 107561557
4-bromo-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 81433410
1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one
CID 114972846
4-bromo-N-(1-methylcyclopropyl)-3-(trifluoromethyl)benzamide
CID 113264596
4-bromo-3-(trifluoromethyl)-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 103808061
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
4-bromo-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 154405509
4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide
CID 106845802

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 114982493) is 1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one is C=CC(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is NLPDRUOIEGRYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3O/c1-2-9(15)6-3-4-8(11)7(5-6)10(12,13)14/h2-5H,1H2.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 279.06 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 114982493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).