3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane

C13H16ClFO — CID 79373688

IUPAC3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane
SMILESCc1ccc(C2OCCCC2CCl)cc1F
InChIInChI=1S/C13H16ClFO/c1-9-4-5-10(7-12(9)15)13-11(8-14)3-2-6-16-13/h4-5,7,11,13H,2-3,6,8H2,1H3
InChIKeyXSFVZIYLPGBNGJ-UHFFFAOYSA-N
MW242.72 g/mol
LogP3.84
Rot. Bonds2

About 3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane

3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane (PubChem CID 79373688) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane.

Molecular Properties

Compound Name3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane
PubChem CID79373688
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane
SMILESCc1ccc(C2OCCCC2CCl)cc1F
InChIInChI=1S/C13H16ClFO/c1-9-4-5-10(7-12(9)15)13-11(8-14)3-2-6-16-13/h4-5,7,11,13H,2-3,6,8H2,1H3
InChIKeyXSFVZIYLPGBNGJ-UHFFFAOYSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane?
The IUPAC name of 3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane (CID 79373688) is 3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane.
What is the SMILES notation for 3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane?
The canonical SMILES for 3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane is Cc1ccc(C2OCCCC2CCl)cc1F.
What is the InChIKey of 3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane?
The InChIKey is XSFVZIYLPGBNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c1-9-4-5-10(7-12(9)15)13-11(8-14)3-2-6-16-13/h4-5,7,11,13H,2-3,6,8H2,1H3.
What are the key properties of 3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane?
3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane has a molecular weight of 242.72 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane is sourced from PubChem (CID 79373688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).