4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one

C12H12BrF3O2 — CID 18319108

IUPAC4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
SMILESO=C(CCc1ccc(OCCBr)cc1)C(F)(F)F
InChIInChI=1S/C12H12BrF3O2/c13-7-8-18-10-4-1-9(2-5-10)3-6-11(17)12(14,15)16/h1-2,4-5H,3,6-8H2
InChIKeyQWYMXNAUPGPXJC-UHFFFAOYSA-N
MW325.12 g/mol
LogP3.52
Rot. Bonds6

About 4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one

4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one (PubChem CID 18319108) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is 4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
PubChem CID18319108
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
SMILESO=C(CCc1ccc(OCCBr)cc1)C(F)(F)F
InChIInChI=1S/C12H12BrF3O2/c13-7-8-18-10-4-1-9(2-5-10)3-6-11(17)12(14,15)16/h1-2,4-5H,3,6-8H2
InChIKeyQWYMXNAUPGPXJC-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
CID 22949849
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
CID 59202399
3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid
CID 70149800
4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319054
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
CID 57301381
4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
CID 18319046
1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
CID 71056612
1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one
CID 117047036
4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 22949915
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881
2-bromoethyl 3-(4-methoxyphenyl)propanoate
CID 10356699

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one (CID 18319108) is 4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one is O=C(CCc1ccc(OCCBr)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one?
The InChIKey is QWYMXNAUPGPXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c13-7-8-18-10-4-1-9(2-5-10)3-6-11(17)12(14,15)16/h1-2,4-5H,3,6-8H2.
What are the key properties of 4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one?
4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one has a molecular weight of 325.12 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 18319108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).