5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane

C14H17BrF2O2 — CID 116522401

IUPAC5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane
SMILESCC1(C)CCC(COc2c(F)cc(CBr)cc2F)O1
InChIInChI=1S/C14H17BrF2O2/c1-14(2)4-3-10(19-14)8-18-13-11(16)5-9(7-15)6-12(13)17/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyITSPDJAUSUZKKC-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.20
Rot. Bonds4

About 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane

5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane (PubChem CID 116522401) has the molecular formula C14H17BrF2O2 and a molecular weight of 335.19 g/mol. Its IUPAC name is 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane.

Molecular Properties

Compound Name5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane
PubChem CID116522401
Molecular FormulaC14H17BrF2O2
Molecular Weight335.19 g/mol
Exact Mass334.04
IUPAC Name5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane
SMILESCC1(C)CCC(COc2c(F)cc(CBr)cc2F)O1
InChIInChI=1S/C14H17BrF2O2/c1-14(2)4-3-10(19-14)8-18-13-11(16)5-9(7-15)6-12(13)17/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyITSPDJAUSUZKKC-UHFFFAOYSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.20
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-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898787
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane
CID 103135410
5-(bromomethyl)-2-(cyclopropylmethoxy)-1,3-difluorobenzene
CID 79887966
1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 107686630
5-[(3-fluorophenoxy)methyl]-2,2-dimethyloxolane
CID 116524396
2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine
CID 116523144
[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]methanamine
CID 116520913
[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide
CID 116522457
5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522372
5-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522388
[3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid
CID 114674517
(5S)-2,2-dimethyl-5-(phenoxymethyl)oxolane
CID 141293396

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane?
The IUPAC name of 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane (CID 116522401) is 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane.
What is the SMILES notation for 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane?
The canonical SMILES for 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane is CC1(C)CCC(COc2c(F)cc(CBr)cc2F)O1.
What is the InChIKey of 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane?
The InChIKey is ITSPDJAUSUZKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2O2/c1-14(2)4-3-10(19-14)8-18-13-11(16)5-9(7-15)6-12(13)17/h5-6,10H,3-4,7-8H2,1-2H3.
What are the key properties of 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane?
5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane has a molecular weight of 335.19 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane is sourced from PubChem (CID 116522401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).