1,1,2-trichlorooctan-1-amine

C8H16Cl3N — CID 122585426

IUPAC1,1,2-trichlorooctan-1-amine
SMILESCCCCCCC(Cl)C(N)(Cl)Cl
InChIInChI=1S/C8H16Cl3N/c1-2-3-4-5-6-7(9)8(10,11)12/h7H,2-6,12H2,1H3
InChIKeyYPZYCBDGCITTKI-UHFFFAOYSA-N
MW232.58 g/mol
LogP3.65
Rot. Bonds6

About 1,1,2-trichlorooctan-1-amine

1,1,2-trichlorooctan-1-amine (PubChem CID 122585426) has the molecular formula C8H16Cl3N and a molecular weight of 232.58 g/mol. Its IUPAC name is 1,1,2-trichlorooctan-1-amine.

Molecular Properties

Compound Name1,1,2-trichlorooctan-1-amine
PubChem CID122585426
Molecular FormulaC8H16Cl3N
Molecular Weight232.58 g/mol
Exact Mass231.03
IUPAC Name1,1,2-trichlorooctan-1-amine
SMILESCCCCCCC(Cl)C(N)(Cl)Cl
InChIInChI=1S/C8H16Cl3N/c1-2-3-4-5-6-7(9)8(10,11)12/h7H,2-6,12H2,1H3
InChIKeyYPZYCBDGCITTKI-UHFFFAOYSA-N
XLogP3.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1,1,2-trichlorooctan-1-amine 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

1,1,2,17,17,17-hexachloroheptadecan-1-amine
CID 174366530
3-chloro-2,2-dimethylhexadecane
CID 63461295
1,1,1,2,2,3-hexabromo-3,4-dichlorododecane
CID 88623568
3,4-dichloro-3-ethenyldodec-1-ene
CID 150880814
1-chlorodocosan-1-amine
CID 174773966
1,1-dichloroheptane
CID 13184
17-chlorotritriacontane
CID 87852962
2,2,3,3,4-pentachlorooctadecanoic acid
CID 54294566
3-hexyl-2-methylundecan-2-amine
CID 89005835
9-(2-chloropropan-2-yl)heptacosane
CID 151482832
9-(2-chloropropan-2-yl)heptadecane
CID 151028033
sodium 2,2,3,3,4-pentachlorooctadecanoate
CID 170848829

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trichlorooctan-1-amine?
The IUPAC name of 1,1,2-trichlorooctan-1-amine (CID 122585426) is 1,1,2-trichlorooctan-1-amine.
What is the SMILES notation for 1,1,2-trichlorooctan-1-amine?
The canonical SMILES for 1,1,2-trichlorooctan-1-amine is CCCCCCC(Cl)C(N)(Cl)Cl.
What is the InChIKey of 1,1,2-trichlorooctan-1-amine?
The InChIKey is YPZYCBDGCITTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl3N/c1-2-3-4-5-6-7(9)8(10,11)12/h7H,2-6,12H2,1H3.
What are the key properties of 1,1,2-trichlorooctan-1-amine?
1,1,2-trichlorooctan-1-amine has a molecular weight of 232.58 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichlorooctan-1-amine is sourced from PubChem (CID 122585426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).