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

C14H16ClF3O2 — CID 63320632

IUPAC4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane
SMILESFC(F)(F)c1cc(CCl)ccc1OCC1CCOCC1
InChIInChI=1S/C14H16ClF3O2/c15-8-11-1-2-13(12(7-11)14(16,17)18)20-9-10-3-5-19-6-4-10/h1-2,7,10H,3-6,8-9H2
InChIKeyOVTXOULGZYAXME-UHFFFAOYSA-N
MW308.73 g/mol
LogP4.25
Rot. Bonds4

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

4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane (PubChem CID 63320632) has the molecular formula C14H16ClF3O2 and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane.

Molecular Properties

Compound Name4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane
PubChem CID63320632
Molecular FormulaC14H16ClF3O2
Molecular Weight308.73 g/mol
Exact Mass308.08
IUPAC Name4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane
SMILESFC(F)(F)c1cc(CCl)ccc1OCC1CCOCC1
InChIInChI=1S/C14H16ClF3O2/c15-8-11-1-2-13(12(7-11)14(16,17)18)20-9-10-3-5-19-6-4-10/h1-2,7,10H,3-6,8-9H2
InChIKeyOVTXOULGZYAXME-UHFFFAOYSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane
CID 63320630
4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine
CID 168879276
1-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320730
[4-(cyclopentylmethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320664
4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320565
4-(cyclobutylmethoxy)-3-(trifluoromethyl)phenol
CID 166611039
4-(chloromethyl)-1-(cyclopentylmethoxy)-2-fluorobenzene
CID 107691255
[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]methanol
CID 107690757
4-(chloromethyl)-1-propoxy-2-(trifluoromethyl)benzene
CID 63320761
N-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 63320061
4-(chloromethyl)-2-(cyclopropylmethoxy)-1-methoxybenzene
CID 22456846
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane?
The IUPAC name of 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane (CID 63320632) is 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane.
What is the SMILES notation for 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane?
The canonical SMILES for 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane is FC(F)(F)c1cc(CCl)ccc1OCC1CCOCC1.
What is the InChIKey of 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane?
The InChIKey is OVTXOULGZYAXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3O2/c15-8-11-1-2-13(12(7-11)14(16,17)18)20-9-10-3-5-19-6-4-10/h1-2,7,10H,3-6,8-9H2.
What are the key properties of 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane?
4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane has a molecular weight of 308.73 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane is sourced from PubChem (CID 63320632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).