1-(3-chlorocyclohexyl)-2-methoxybenzene

C13H17ClO — CID 64516358

IUPAC1-(3-chlorocyclohexyl)-2-methoxybenzene
SMILESCOc1ccccc1C1CCCC(Cl)C1
InChIInChI=1S/C13H17ClO/c1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10/h2-3,7-8,10-11H,4-6,9H2,1H3
InChIKeyWLFJAQZHDPIBFL-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.96
Rot. Bonds2

About 1-(3-chlorocyclohexyl)-2-methoxybenzene

1-(3-chlorocyclohexyl)-2-methoxybenzene (PubChem CID 64516358) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(3-chlorocyclohexyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(3-chlorocyclohexyl)-2-methoxybenzene
PubChem CID64516358
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-(3-chlorocyclohexyl)-2-methoxybenzene
SMILESCOc1ccccc1C1CCCC(Cl)C1
InChIInChI=1S/C13H17ClO/c1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10/h2-3,7-8,10-11H,4-6,9H2,1H3
InChIKeyWLFJAQZHDPIBFL-UHFFFAOYSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.96
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 1-(3-chlorocyclohexyl)-2-methoxybenzene?
The IUPAC name of 1-(3-chlorocyclohexyl)-2-methoxybenzene (CID 64516358) is 1-(3-chlorocyclohexyl)-2-methoxybenzene.
What is the SMILES notation for 1-(3-chlorocyclohexyl)-2-methoxybenzene?
The canonical SMILES for 1-(3-chlorocyclohexyl)-2-methoxybenzene is COc1ccccc1C1CCCC(Cl)C1.
What is the InChIKey of 1-(3-chlorocyclohexyl)-2-methoxybenzene?
The InChIKey is WLFJAQZHDPIBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10/h2-3,7-8,10-11H,4-6,9H2,1H3.
What are the key properties of 1-(3-chlorocyclohexyl)-2-methoxybenzene?
1-(3-chlorocyclohexyl)-2-methoxybenzene has a molecular weight of 224.73 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorocyclohexyl)-2-methoxybenzene is sourced from PubChem (CID 64516358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).