4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane

C13H16Cl2O — CID 66033526

IUPAC4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane
SMILESClCC1(Cc2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C13H16Cl2O/c14-10-13(4-6-16-7-5-13)9-11-2-1-3-12(15)8-11/h1-3,8H,4-7,9-10H2
InChIKeyWTFHUKRFKLPCBN-UHFFFAOYSA-N
MW259.18 g/mol
LogP3.92
Rot. Bonds3

About 4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane

4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane (PubChem CID 66033526) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane.

Molecular Properties

Compound Name4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane
PubChem CID66033526
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane
SMILESClCC1(Cc2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C13H16Cl2O/c14-10-13(4-6-16-7-5-13)9-11-2-1-3-12(15)8-11/h1-3,8H,4-7,9-10H2
InChIKeyWTFHUKRFKLPCBN-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 53.92
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

4-benzyl-4-(chloromethyl)oxane
CID 66033304
4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane
CID 66035545
4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane
CID 107893120
N-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 62719571
3-[(3-chlorophenyl)methyl]oxolane-3-carbaldehyde
CID 130663247
1-[(3-chlorophenyl)methyl]cyclopentan-1-ol
CID 60798466
1-[1-[(3-chlorophenyl)methyl]cyclopropyl]-N-methylmethanamine
CID 66024867
1,2-dichloro-4-[[1-(chloromethyl)cyclopropyl]methyl]benzene
CID 66033323
1-(3-chlorophenyl)-N-methyl-N-[[4-(methylaminomethyl)oxan-4-yl]methyl]methanamine
CID 62390445
1-[(3-chlorophenyl)methyl]cycloheptan-1-ol
CID 60797404
4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
CID 103042052
4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane
CID 66049299

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane?
The IUPAC name of 4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane (CID 66033526) is 4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane.
What is the SMILES notation for 4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane?
The canonical SMILES for 4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane is ClCC1(Cc2cccc(Cl)c2)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane?
The InChIKey is WTFHUKRFKLPCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/c14-10-13(4-6-16-7-5-13)9-11-2-1-3-12(15)8-11/h1-3,8H,4-7,9-10H2.
What are the key properties of 4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane?
4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane has a molecular weight of 259.18 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane is sourced from PubChem (CID 66033526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).