4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane

C13H14BrF3O3 — CID 102674570

IUPAC4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane
SMILESFC(F)(F)Oc1ccc(OCC2CCOCC2)cc1Br
InChIInChI=1S/C13H14BrF3O3/c14-11-7-10(1-2-12(11)20-13(15,16)17)19-8-9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2
InChIKeyRSLQIVJRZYLJQF-UHFFFAOYSA-N
MW355.15 g/mol
LogP4.15
Rot. Bonds4

About 4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane

4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane (PubChem CID 102674570) has the molecular formula C13H14BrF3O3 and a molecular weight of 355.15 g/mol. Its IUPAC name is 4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane.

Molecular Properties

Compound Name4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane
PubChem CID102674570
Molecular FormulaC13H14BrF3O3
Molecular Weight355.15 g/mol
Exact Mass354.01
IUPAC Name4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane
SMILESFC(F)(F)Oc1ccc(OCC2CCOCC2)cc1Br
InChIInChI=1S/C13H14BrF3O3/c14-11-7-10(1-2-12(11)20-13(15,16)17)19-8-9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2
InChIKeyRSLQIVJRZYLJQF-UHFFFAOYSA-N
XLogP4.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
CID 104704638
3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335837
5-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-2,2-dimethyloxolane
CID 102714672
2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane
CID 102714629
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]cyclopentanamine
CID 102715022
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
[4-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]methanamine
CID 62383274
3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine
CID 102714818
4-[2-(oxan-4-ylmethoxy)-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride
CID 171115600
2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
CID 102714755
N-[3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropyl]cyclopropanamine
CID 102714913

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane?
The IUPAC name of 4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane (CID 102674570) is 4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane.
What is the SMILES notation for 4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane?
The canonical SMILES for 4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane is FC(F)(F)Oc1ccc(OCC2CCOCC2)cc1Br.
What is the InChIKey of 4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane?
The InChIKey is RSLQIVJRZYLJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O3/c14-11-7-10(1-2-12(11)20-13(15,16)17)19-8-9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2.
What are the key properties of 4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane?
4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane has a molecular weight of 355.15 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane is sourced from PubChem (CID 102674570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).