4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane

C13H15Cl3O — CID 66035545

IUPAC4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane
SMILESClCC1(Cc2ccc(Cl)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H15Cl3O/c14-9-13(3-5-17-6-4-13)8-10-1-2-11(15)12(16)7-10/h1-2,7H,3-6,8-9H2
InChIKeyZXBSAOKLZSUQOG-UHFFFAOYSA-N
MW293.62 g/mol
LogP4.57
Rot. Bonds3

About 4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane

4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane (PubChem CID 66035545) has the molecular formula C13H15Cl3O and a molecular weight of 293.62 g/mol. Its IUPAC name is 4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane.

Molecular Properties

Compound Name4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane
PubChem CID66035545
Molecular FormulaC13H15Cl3O
Molecular Weight293.62 g/mol
Exact Mass292.02
IUPAC Name4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane
SMILESClCC1(Cc2ccc(Cl)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H15Cl3O/c14-9-13(3-5-17-6-4-13)8-10-1-2-11(15)12(16)7-10/h1-2,7H,3-6,8-9H2
InChIKeyZXBSAOKLZSUQOG-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.62
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane?
The IUPAC name of 4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane (CID 66035545) is 4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane.
What is the SMILES notation for 4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane?
The canonical SMILES for 4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane is ClCC1(Cc2ccc(Cl)c(Cl)c2)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane?
The InChIKey is ZXBSAOKLZSUQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3O/c14-9-13(3-5-17-6-4-13)8-10-1-2-11(15)12(16)7-10/h1-2,7H,3-6,8-9H2.
What are the key properties of 4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane?
4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane has a molecular weight of 293.62 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane is sourced from PubChem (CID 66035545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).