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

C13H16Cl2O — CID 106819309

IUPAC3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxane
SMILESCc1ccc(C2OCCCC2CCl)cc1Cl
InChIInChI=1S/C13H16Cl2O/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
InChIKeyCSTFUELHOHMXEE-UHFFFAOYSA-N
MW259.18 g/mol
LogP4.35
Rot. Bonds2

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

3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxane (PubChem CID 106819309) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxane.

Molecular Properties

Compound Name3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxane
PubChem CID106819309
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxane
SMILESCc1ccc(C2OCCCC2CCl)cc1Cl
InChIInChI=1S/C13H16Cl2O/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
InChIKeyCSTFUELHOHMXEE-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxolane
CID 106819310
3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane
CID 79373688
3-(chloromethyl)-2-(3-fluorophenyl)oxane
CID 79373950
3-(chloromethyl)-2-(2-methylphenyl)oxane
CID 79373949
2-(4-chloro-3-fluorophenyl)-3-(chloromethyl)oxolane
CID 79372992
3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane
CID 79373159
[2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine
CID 105411661
2-(3-chloro-2-fluorophenyl)-3-(chloromethyl)oxane
CID 114489411
N-[[2-(3,4-dichlorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 79365759
N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 81156218
3-(chloromethyl)-2-(3-cyclopropylphenyl)oxolane
CID 79976732
[2-(3-chloro-4-methylphenyl)cyclopentyl]methanamine
CID 107561109

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxane?
The IUPAC name of 3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxane (CID 106819309) is 3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxane.
What is the SMILES notation for 3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxane?
The canonical SMILES for 3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxane is Cc1ccc(C2OCCCC2CCl)cc1Cl.
What is the InChIKey of 3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxane?
The InChIKey is CSTFUELHOHMXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/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-chloro-4-methylphenyl)oxane?
3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxane has a molecular weight of 259.18 g/mol, XLogP of 4.35, 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-chloro-4-methylphenyl)oxane is sourced from PubChem (CID 106819309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).