4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane

C12H13Cl3O — CID 106471526

IUPAC4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane
SMILESClc1cccc(Cl)c1CC1COCCC1Cl
InChIInChI=1S/C12H13Cl3O/c13-10-4-5-16-7-8(10)6-9-11(14)2-1-3-12(9)15/h1-3,8,10H,4-7H2
InChIKeyNISWIWWFSFDHQL-UHFFFAOYSA-N
MW279.59 g/mol
LogP4.18
Rot. Bonds2

About 4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane

4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane (PubChem CID 106471526) has the molecular formula C12H13Cl3O and a molecular weight of 279.59 g/mol. Its IUPAC name is 4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane.

Molecular Properties

Compound Name4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane
PubChem CID106471526
Molecular FormulaC12H13Cl3O
Molecular Weight279.59 g/mol
Exact Mass278.00
IUPAC Name4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane
SMILESClc1cccc(Cl)c1CC1COCCC1Cl
InChIInChI=1S/C12H13Cl3O/c13-10-4-5-16-7-8(10)6-9-11(14)2-1-3-12(9)15/h1-3,8,10H,4-7H2
InChIKeyNISWIWWFSFDHQL-UHFFFAOYSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.59
LogP ≤ 54.18
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-chloro-3-[(2,6-dichlorophenyl)methyl]oxane?
The IUPAC name of 4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane (CID 106471526) is 4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane.
What is the SMILES notation for 4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane?
The canonical SMILES for 4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane is Clc1cccc(Cl)c1CC1COCCC1Cl.
What is the InChIKey of 4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane?
The InChIKey is NISWIWWFSFDHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O/c13-10-4-5-16-7-8(10)6-9-11(14)2-1-3-12(9)15/h1-3,8,10H,4-7H2.
What are the key properties of 4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane?
4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane has a molecular weight of 279.59 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane is sourced from PubChem (CID 106471526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).