1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride

C13H17Cl3O — CID 22937574

IUPAC1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride
SMILESCl.Clc1cccc(Cl)c1COC1CCCCC1
InChIInChI=1S/C13H16Cl2O.ClH/c14-12-7-4-8-13(15)11(12)9-16-10-5-2-1-3-6-10;/h4,7-8,10H,1-3,5-6,9H2;1H
InChIKeyDRTJSDAHQWSNFI-UHFFFAOYSA-N
MW295.64 g/mol
LogP5.26
Rot. Bonds3

About 1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride

1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride (PubChem CID 22937574) has the molecular formula C13H17Cl3O and a molecular weight of 295.64 g/mol. Its IUPAC name is 1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride.

Molecular Properties

Compound Name1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride
PubChem CID22937574
Molecular FormulaC13H17Cl3O
Molecular Weight295.64 g/mol
Exact Mass294.03
IUPAC Name1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride
SMILESCl.Clc1cccc(Cl)c1COC1CCCCC1
InChIInChI=1S/C13H16Cl2O.ClH/c14-12-7-4-8-13(15)11(12)9-16-10-5-2-1-3-6-10;/h4,7-8,10H,1-3,5-6,9H2;1H
InChIKeyDRTJSDAHQWSNFI-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.64
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride?
The IUPAC name of 1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride (CID 22937574) is 1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride.
What is the SMILES notation for 1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride?
The canonical SMILES for 1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride is Cl.Clc1cccc(Cl)c1COC1CCCCC1.
What is the InChIKey of 1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride?
The InChIKey is DRTJSDAHQWSNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O.ClH/c14-12-7-4-8-13(15)11(12)9-16-10-5-2-1-3-6-10;/h4,7-8,10H,1-3,5-6,9H2;1H.
What are the key properties of 1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride?
1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride has a molecular weight of 295.64 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(cyclohexyloxymethyl)benzene;hydrochloride is sourced from PubChem (CID 22937574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).