2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide

C8H11Cl4NO — CID 134995928

IUPAC2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide
SMILESO=C(N[C@H]1CCCC[C@H]1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl4NO/c9-5-3-1-2-4-6(5)13-7(14)8(10,11)12/h5-6H,1-4H2,(H,13,14)/t5-,6+/m1/s1
InChIKeyUKEJWFREEKJJKU-RITPCOANSA-N
MW278.99 g/mol
LogP3.02
Rot. Bonds1

About 2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide

2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide (PubChem CID 134995928) has the molecular formula C8H11Cl4NO and a molecular weight of 278.99 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide
PubChem CID134995928
Molecular FormulaC8H11Cl4NO
Molecular Weight278.99 g/mol
Exact Mass276.96
IUPAC Name2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide
SMILESO=C(N[C@H]1CCCC[C@H]1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl4NO/c9-5-3-1-2-4-6(5)13-7(14)8(10,11)12/h5-6H,1-4H2,(H,13,14)/t5-,6+/m1/s1
InChIKeyUKEJWFREEKJJKU-RITPCOANSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.99
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide (CID 134995928) is 2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide is O=C(N[C@H]1CCCC[C@H]1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide?
The InChIKey is UKEJWFREEKJJKU-RITPCOANSA-N. The full InChI is InChI=1S/C8H11Cl4NO/c9-5-3-1-2-4-6(5)13-7(14)8(10,11)12/h5-6H,1-4H2,(H,13,14)/t5-,6+/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide?
2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide has a molecular weight of 278.99 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(1S,2R)-2-chlorocyclohexyl]acetamide is sourced from PubChem (CID 134995928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).