1,2,5-trichlorooctane

C8H15Cl3 — CID 20749063

IUPAC1,2,5-trichlorooctane
SMILESCCCC(Cl)CCC(Cl)CCl
InChIInChI=1S/C8H15Cl3/c1-2-3-7(10)4-5-8(11)6-9/h7-8H,2-6H2,1H3
InChIKeyAREOFHKOAGCWGJ-UHFFFAOYSA-N
MW217.57 g/mol
LogP4.02
Rot. Bonds6

About 1,2,5-trichlorooctane

1,2,5-trichlorooctane (PubChem CID 20749063) has the molecular formula C8H15Cl3 and a molecular weight of 217.57 g/mol. Its IUPAC name is 1,2,5-trichlorooctane.

Molecular Properties

Compound Name1,2,5-trichlorooctane
PubChem CID20749063
Molecular FormulaC8H15Cl3
Molecular Weight217.57 g/mol
Exact Mass216.02
IUPAC Name1,2,5-trichlorooctane
SMILESCCCC(Cl)CCC(Cl)CCl
InChIInChI=1S/C8H15Cl3/c1-2-3-7(10)4-5-8(11)6-9/h7-8H,2-6H2,1H3
InChIKeyAREOFHKOAGCWGJ-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.57
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2,5-trichlorooctane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dichlorooctane
CID 56987607
(2S)-1,2-dichlorododecane
CID 98052710
1,2-dichloro-4-propoxybutane
CID 57016646
4-chloropentadecane
CID 63459834
4-chlorotridecane
CID 63460920
5,6-dichlorohexan-2-ol
CID 18921122
5-chloro-2-methyloctanoic acid
CID 142757050
CID 150721526
CID 150721526
(2R,8S)-1,2,8,9-tetrachlorononane
CID 98103574
3-chlorohexane-1-sulfonyl chloride
CID 22111642
1,2-dichloro-5,5-dimethylhexane
CID 129235296
1,2,3-trichloropropane;hydrate
CID 172556253

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trichlorooctane?
The IUPAC name of 1,2,5-trichlorooctane (CID 20749063) is 1,2,5-trichlorooctane.
What is the SMILES notation for 1,2,5-trichlorooctane?
The canonical SMILES for 1,2,5-trichlorooctane is CCCC(Cl)CCC(Cl)CCl.
What is the InChIKey of 1,2,5-trichlorooctane?
The InChIKey is AREOFHKOAGCWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl3/c1-2-3-7(10)4-5-8(11)6-9/h7-8H,2-6H2,1H3.
What are the key properties of 1,2,5-trichlorooctane?
1,2,5-trichlorooctane has a molecular weight of 217.57 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trichlorooctane is sourced from PubChem (CID 20749063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).