1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone

C12H12BrF3O2 — CID 82972076

IUPAC1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1OCCCC(F)(F)F
InChIInChI=1S/C12H12BrF3O2/c1-8(17)10-4-3-9(13)7-11(10)18-6-2-5-12(14,15)16/h3-4,7H,2,5-6H2,1H3
InChIKeySMFLYFVCJDLOFE-UHFFFAOYSA-N
MW325.12 g/mol
LogP4.37
Rot. Bonds5

About 1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone

1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone (PubChem CID 82972076) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is 1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone
PubChem CID82972076
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1OCCCC(F)(F)F
InChIInChI=1S/C12H12BrF3O2/c1-8(17)10-4-3-9(13)7-11(10)18-6-2-5-12(14,15)16/h3-4,7H,2,5-6H2,1H3
InChIKeySMFLYFVCJDLOFE-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone
CID 82971528
1-(4-bromo-2-pentoxyphenyl)ethanone
CID 82972299
1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 115513987
1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone
CID 103033790
5-(2-acetyl-5-bromophenoxy)pentanamide
CID 114281647
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004
4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene
CID 115514016
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone
CID 82956146
1-[4-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanone
CID 102948055
1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
CID 103931759
1-[4-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanone
CID 82971448

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone (CID 82972076) is 1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone is CC(=O)c1ccc(Br)cc1OCCCC(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone?
The InChIKey is SMFLYFVCJDLOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c1-8(17)10-4-3-9(13)7-11(10)18-6-2-5-12(14,15)16/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone?
1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone has a molecular weight of 325.12 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone is sourced from PubChem (CID 82972076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).