1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol

C13H16BrF3O3 — CID 102948521

IUPAC1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1OCCCOCC(F)(F)F
InChIInChI=1S/C13H16BrF3O3/c1-9(18)11-4-3-10(14)7-12(11)20-6-2-5-19-8-13(15,16)17/h3-4,7,9,18H,2,5-6,8H2,1H3
InChIKeyAMUKYRRYZBLZCT-UHFFFAOYSA-N
MW357.17 g/mol
LogP3.85
Rot. Bonds7

About 1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol

1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol (PubChem CID 102948521) has the molecular formula C13H16BrF3O3 and a molecular weight of 357.17 g/mol. Its IUPAC name is 1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
PubChem CID102948521
Molecular FormulaC13H16BrF3O3
Molecular Weight357.17 g/mol
Exact Mass356.02
IUPAC Name1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1OCCCOCC(F)(F)F
InChIInChI=1S/C13H16BrF3O3/c1-9(18)11-4-3-10(14)7-12(11)20-6-2-5-19-8-13(15,16)17/h3-4,7,9,18H,2,5-6,8H2,1H3
InChIKeyAMUKYRRYZBLZCT-UHFFFAOYSA-N
XLogP3.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 62379554
(1S)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanol
CID 102948938
1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 61491136
(1R)-1-[4-bromo-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 102948620
(1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 78947557
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanol
CID 102948286
1-[5-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]-N-methylethanamine
CID 62393265
(1S)-1-[4-bromo-2-(2-cyclopropylethoxy)phenyl]ethanol
CID 102949240
(1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 102948973
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanol
CID 102948566
4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 55162879
1-(4-bromo-2-octoxyphenyl)ethanol
CID 102948186

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol?
The IUPAC name of 1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol (CID 102948521) is 1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol?
The canonical SMILES for 1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol is CC(O)c1ccc(Br)cc1OCCCOCC(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol?
The InChIKey is AMUKYRRYZBLZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3O3/c1-9(18)11-4-3-10(14)7-12(11)20-6-2-5-19-8-13(15,16)17/h3-4,7,9,18H,2,5-6,8H2,1H3.
What are the key properties of 1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol?
1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol has a molecular weight of 357.17 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol is sourced from PubChem (CID 102948521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).