3-(chloromethyl)-2-(2,4-difluorophenyl)oxane

C12H13ClF2O — CID 79372640

IUPAC3-(chloromethyl)-2-(2,4-difluorophenyl)oxane
SMILESFc1ccc(C2OCCCC2CCl)c(F)c1
InChIInChI=1S/C12H13ClF2O/c13-7-8-2-1-5-16-12(8)10-4-3-9(14)6-11(10)15/h3-4,6,8,12H,1-2,5,7H2
InChIKeyBUKVDAINGWKUGU-UHFFFAOYSA-N
MW246.68 g/mol
LogP3.67
Rot. Bonds2

About 3-(chloromethyl)-2-(2,4-difluorophenyl)oxane

3-(chloromethyl)-2-(2,4-difluorophenyl)oxane (PubChem CID 79372640) has the molecular formula C12H13ClF2O and a molecular weight of 246.68 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(2,4-difluorophenyl)oxane.

Molecular Properties

Compound Name3-(chloromethyl)-2-(2,4-difluorophenyl)oxane
PubChem CID79372640
Molecular FormulaC12H13ClF2O
Molecular Weight246.68 g/mol
Exact Mass246.06
IUPAC Name3-(chloromethyl)-2-(2,4-difluorophenyl)oxane
SMILESFc1ccc(C2OCCCC2CCl)c(F)c1
InChIInChI=1S/C12H13ClF2O/c13-7-8-2-1-5-16-12(8)10-4-3-9(14)6-11(10)15/h3-4,6,8,12H,1-2,5,7H2
InChIKeyBUKVDAINGWKUGU-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.68
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-2-(2,4-difluorophenyl)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

3-(chloromethyl)-2-(3-fluorophenyl)oxane
CID 79373950
N-[[2-(2,4-difluorophenyl)oxan-3-yl]methyl]propan-2-amine
CID 79365830
2-(4-chloro-2-fluorophenyl)-3-(chloromethyl)oxolane
CID 114867661
2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane
CID 114489411
3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane
CID 79373688
3-(chloromethyl)-2-(2-methylphenyl)oxane
CID 79373949
1-[2-(2,5-difluorophenyl)oxan-3-yl]-N-methylmethanamine
CID 79365802
2-(2,5-difluorophenyl)oxan-3-amine
CID 79365961
N-[[2-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl]cyclopropanamine
CID 79365930
2-(5-bromo-2-fluorophenyl)-3-(chloromethyl)oxolane
CID 79373521
N-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 114867635
2-(5-bromo-2-methoxyphenyl)-3-(chloromethyl)oxane
CID 79373071

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(2,4-difluorophenyl)oxane?
The IUPAC name of 3-(chloromethyl)-2-(2,4-difluorophenyl)oxane (CID 79372640) is 3-(chloromethyl)-2-(2,4-difluorophenyl)oxane.
What is the SMILES notation for 3-(chloromethyl)-2-(2,4-difluorophenyl)oxane?
The canonical SMILES for 3-(chloromethyl)-2-(2,4-difluorophenyl)oxane is Fc1ccc(C2OCCCC2CCl)c(F)c1.
What is the InChIKey of 3-(chloromethyl)-2-(2,4-difluorophenyl)oxane?
The InChIKey is BUKVDAINGWKUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O/c13-7-8-2-1-5-16-12(8)10-4-3-9(14)6-11(10)15/h3-4,6,8,12H,1-2,5,7H2.
What are the key properties of 3-(chloromethyl)-2-(2,4-difluorophenyl)oxane?
3-(chloromethyl)-2-(2,4-difluorophenyl)oxane has a molecular weight of 246.68 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(2,4-difluorophenyl)oxane is sourced from PubChem (CID 79372640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).