2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane

C13H13BrF4O2 — CID 14423027

IUPAC2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane
SMILESFc1c(F)c(COC2CCCCO2)c(F)c(F)c1CBr
InChIInChI=1S/C13H13BrF4O2/c14-5-7-10(15)12(17)8(13(18)11(7)16)6-20-9-3-1-2-4-19-9/h9H,1-6H2
InChIKeyGLXNHVVCZYRHPM-UHFFFAOYSA-N
MW357.14 g/mol
LogP4.18
Rot. Bonds4

About 2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane

2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane (PubChem CID 14423027) has the molecular formula C13H13BrF4O2 and a molecular weight of 357.14 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane.

Molecular Properties

Compound Name2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane
PubChem CID14423027
Molecular FormulaC13H13BrF4O2
Molecular Weight357.14 g/mol
Exact Mass356.00
IUPAC Name2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane
SMILESFc1c(F)c(COC2CCCCO2)c(F)c(F)c1CBr
InChIInChI=1S/C13H13BrF4O2/c14-5-7-10(15)12(17)8(13(18)11(7)16)6-20-9-3-1-2-4-19-9/h9H,1-6H2
InChIKeyGLXNHVVCZYRHPM-UHFFFAOYSA-N
XLogP4.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.14
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)methoxy]oxane
CID 13075315
2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane
CID 90457640
2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane
CID 67128227
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
4-(bromomethyl)-2-(oxan-2-yloxymethyl)-1,3-thiazole
CID 147113230
2-(12-bromododecoxy)oxane
CID 11078592
2-[(3-fluorophenyl)methoxy]oxane
CID 22446153
zinc 2-(3-bromopropoxy)oxane
CID 175895645
2-(oxan-2-yloxymethyl)pyrimidine
CID 154401140
2-[(2-bromothiophen-3-yl)methoxy]oxane
CID 20815950
3-bromo-5-(oxan-2-yloxymethyl)-1,2,4-oxadiazole
CID 126752253
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane?
The IUPAC name of 2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane (CID 14423027) is 2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane.
What is the SMILES notation for 2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane?
The canonical SMILES for 2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane is Fc1c(F)c(COC2CCCCO2)c(F)c(F)c1CBr.
What is the InChIKey of 2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane?
The InChIKey is GLXNHVVCZYRHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF4O2/c14-5-7-10(15)12(17)8(13(18)11(7)16)6-20-9-3-1-2-4-19-9/h9H,1-6H2.
What are the key properties of 2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane?
2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane has a molecular weight of 357.14 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane is sourced from PubChem (CID 14423027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).