1,3-bis(chloromethyl)cyclohexane

C8H14Cl2 — CID 139917320

IUPAC1,3-bis(chloromethyl)cyclohexane
SMILESClCC1CCCC(CCl)C1
InChIInChI=1S/C8H14Cl2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6H2
InChIKeyLONBXLCJOVVLCR-UHFFFAOYSA-N
MW181.11 g/mol
LogP3.27
Rot. Bonds2

About 1,3-bis(chloromethyl)cyclohexane

1,3-bis(chloromethyl)cyclohexane (PubChem CID 139917320) has the molecular formula C8H14Cl2 and a molecular weight of 181.11 g/mol. Its IUPAC name is 1,3-bis(chloromethyl)cyclohexane.

Molecular Properties

Compound Name1,3-bis(chloromethyl)cyclohexane
PubChem CID139917320
Molecular FormulaC8H14Cl2
Molecular Weight181.11 g/mol
Exact Mass180.05
IUPAC Name1,3-bis(chloromethyl)cyclohexane
SMILESClCC1CCCC(CCl)C1
InChIInChI=1S/C8H14Cl2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6H2
InChIKeyLONBXLCJOVVLCR-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3S)-3-(aminomethyl)cyclohexyl]methanamine
CID 6951512
2-[3-(chloromethyl)cyclohexyl]-1H-imidazole
CID 123613243
1,2-bis(chloromethyl)cyclopentane
CID 13129029
trans-(1R,2R)-1,2-bis(chloromethyl)cyclopentane
CID 71423224
(3S)-3-(chloromethyl)-1-methylpiperidine
CID 1268113
2-cyclobutylacetyl chloride
CID 14326266
(3S)-3-(chloromethyl)thiane 1,1-dioxide
CID 124510199
N-[3-(chloromethyl)cyclohexyl]-4-iodobenzamide
CID 112752839
1-(2-cyclobutylethyl)-3-ethylcyclobutane
CID 123886657
1-chloro-3-(cyclopentylmethyl)cyclohexane
CID 64515899
1-ethyl-3-propylcyclohexane
CID 22129036
[(1S,3R)-3-ethylcyclohexyl]methanol
CID 14940078

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(chloromethyl)cyclohexane?
The IUPAC name of 1,3-bis(chloromethyl)cyclohexane (CID 139917320) is 1,3-bis(chloromethyl)cyclohexane.
What is the SMILES notation for 1,3-bis(chloromethyl)cyclohexane?
The canonical SMILES for 1,3-bis(chloromethyl)cyclohexane is ClCC1CCCC(CCl)C1.
What is the InChIKey of 1,3-bis(chloromethyl)cyclohexane?
The InChIKey is LONBXLCJOVVLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6H2.
What are the key properties of 1,3-bis(chloromethyl)cyclohexane?
1,3-bis(chloromethyl)cyclohexane has a molecular weight of 181.11 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(chloromethyl)cyclohexane is sourced from PubChem (CID 139917320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).