2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane

C13H14ClF3O2 — CID 63320630

IUPAC2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane
SMILESFC(F)(F)c1cc(CCl)ccc1OCC1CCCO1
InChIInChI=1S/C13H14ClF3O2/c14-7-9-3-4-12(11(6-9)13(15,16)17)19-8-10-2-1-5-18-10/h3-4,6,10H,1-2,5,7-8H2
InChIKeyMXFDHLXHNRNWDX-UHFFFAOYSA-N
MW294.70 g/mol
LogP4.00
Rot. Bonds4

About 2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane

2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane (PubChem CID 63320630) has the molecular formula C13H14ClF3O2 and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane.

Molecular Properties

Compound Name2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane
PubChem CID63320630
Molecular FormulaC13H14ClF3O2
Molecular Weight294.70 g/mol
Exact Mass294.06
IUPAC Name2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane
SMILESFC(F)(F)c1cc(CCl)ccc1OCC1CCCO1
InChIInChI=1S/C13H14ClF3O2/c14-7-9-3-4-12(11(6-9)13(15,16)17)19-8-10-2-1-5-18-10/h3-4,6,10H,1-2,5,7-8H2
InChIKeyMXFDHLXHNRNWDX-UHFFFAOYSA-N
XLogP4.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 54.00
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

4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane
CID 63320632
2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile
CID 43331128
(5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 154664010
4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine
CID 168879276
2,3-difluoro-4-(oxolan-2-ylmethoxy)phenol
CID 147972497
2-[2-[4-(chloromethyl)-2-methoxyphenoxy]ethyl]oxolane
CID 65162791
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784
4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 107081236
2-[(2,4,5-trichlorophenoxy)methyl]oxolane
CID 112779327
4-(chloromethyl)-1-propoxy-2-(trifluoromethyl)benzene
CID 63320761
[4-(cyclopentylmethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320664
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane?
The IUPAC name of 2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane (CID 63320630) is 2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane.
What is the SMILES notation for 2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane?
The canonical SMILES for 2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane is FC(F)(F)c1cc(CCl)ccc1OCC1CCCO1.
What is the InChIKey of 2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane?
The InChIKey is MXFDHLXHNRNWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O2/c14-7-9-3-4-12(11(6-9)13(15,16)17)19-8-10-2-1-5-18-10/h3-4,6,10H,1-2,5,7-8H2.
What are the key properties of 2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane?
2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane has a molecular weight of 294.70 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane is sourced from PubChem (CID 63320630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).