1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol

C14H16BrF3O2 — CID 115789572

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol
SMILESOC(CC1CCOCC1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H16BrF3O2/c15-12-2-1-10(8-11(12)14(16,17)18)13(19)7-9-3-5-20-6-4-9/h1-2,8-9,13,19H,3-7H2
InChIKeyUREBPHQYTHQOOJ-UHFFFAOYSA-N
MW353.18 g/mol
LogP4.32
Rot. Bonds3

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol

1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol (PubChem CID 115789572) has the molecular formula C14H16BrF3O2 and a molecular weight of 353.18 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol
PubChem CID115789572
Molecular FormulaC14H16BrF3O2
Molecular Weight353.18 g/mol
Exact Mass352.03
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol
SMILESOC(CC1CCOCC1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H16BrF3O2/c15-12-2-1-10(8-11(12)14(16,17)18)13(19)7-9-3-5-20-6-4-9/h1-2,8-9,13,19H,3-7H2
InChIKeyUREBPHQYTHQOOJ-UHFFFAOYSA-N
XLogP4.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-bromo-3-(trifluoromethyl)phenyl]-cyclopentylmethanol
CID 115840545
1-[4-bromo-3-(trifluoromethyl)phenyl]propan-1-ol
CID 115787663
1-[3-(difluoromethyl)phenyl]-2-(oxan-4-yl)ethanol
CID 115527745
[4-bromo-3-(trifluoromethyl)phenyl]-(3-ethylcyclohexyl)methanol
CID 115808455
1-(3-chloro-4-methylphenyl)-2-(oxan-4-yl)ethanol
CID 115789651
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine
CID 115846640
1-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)ethanol
CID 115789579
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyclopentyl-N-methylethanamine
CID 115847452
2-(5-bromo-3-pyridinyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanol
CID 115833331
1-(3-bromofuran-2-yl)-2-(oxan-4-yl)ethanol
CID 106886280
1-[4-(dimethylamino)phenyl]-2-(oxan-4-yl)ethanol
CID 65150488
1-(3-bromo-4-fluorophenyl)-2-cyclobutylethanol
CID 82809898

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol (CID 115789572) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol is OC(CC1CCOCC1)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol?
The InChIKey is UREBPHQYTHQOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3O2/c15-12-2-1-10(8-11(12)14(16,17)18)13(19)7-9-3-5-20-6-4-9/h1-2,8-9,13,19H,3-7H2.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol?
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol has a molecular weight of 353.18 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanol is sourced from PubChem (CID 115789572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).