2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane

C13H16BrFO2 — CID 67128227

IUPAC2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane
SMILESFc1ccc(COC2CCCCO2)cc1CBr
InChIInChI=1S/C13H16BrFO2/c14-8-11-7-10(4-5-12(11)15)9-17-13-3-1-2-6-16-13/h4-5,7,13H,1-3,6,8-9H2
InChIKeyXFOPTJZWNOEGSB-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.76
Rot. Bonds4

About 2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane

2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane (PubChem CID 67128227) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane.

Molecular Properties

Compound Name2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane
PubChem CID67128227
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane
SMILESFc1ccc(COC2CCCCO2)cc1CBr
InChIInChI=1S/C13H16BrFO2/c14-8-11-7-10(4-5-12(11)15)9-17-13-3-1-2-6-16-13/h4-5,7,13H,1-3,6,8-9H2
InChIKeyXFOPTJZWNOEGSB-UHFFFAOYSA-N
XLogP3.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.76
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

2-[(3-fluorophenyl)methoxy]oxane
CID 22446153
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
2-bromo-4-(oxan-2-yloxymethyl)benzonitrile
CID 90092021
2-[(4-chlorophenyl)methoxy]oxolane
CID 102105550
2-[(2-fluoro-5-nitrophenyl)methoxy]oxane
CID 22179631
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561
2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane
CID 14423027
2-[(4-methoxy-3-methylphenyl)methoxy]oxane
CID 66596594
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
2-bromo-5-(oxan-2-yloxymethyl)pyridine
CID 18469682
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937
[4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)silanylium
CID 143652395

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane?
The IUPAC name of 2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane (CID 67128227) is 2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane.
What is the SMILES notation for 2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane?
The canonical SMILES for 2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane is Fc1ccc(COC2CCCCO2)cc1CBr.
What is the InChIKey of 2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane?
The InChIKey is XFOPTJZWNOEGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c14-8-11-7-10(4-5-12(11)15)9-17-13-3-1-2-6-16-13/h4-5,7,13H,1-3,6,8-9H2.
What are the key properties of 2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane?
2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane has a molecular weight of 303.17 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane is sourced from PubChem (CID 67128227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).