2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol

C19H28Cl3NO — CID 22897383

IUPAC2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
SMILESCCCCCCN1CC[C@](C)(c2c(Cl)cc(Cl)c(O)c2Cl)[C@@H](C)C1
InChIInChI=1S/C19H28Cl3NO/c1-4-5-6-7-9-23-10-8-19(3,13(2)12-23)16-14(20)11-15(21)18(24)17(16)22/h11,13,24H,4-10,12H2,1-3H3/t13-,19-/m0/s1
InChIKeyWJFGEICZJXLCBT-DJJJIMSYSA-N
MW392.80 g/mol
LogP6.53
Rot. Bonds6

About 2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol

2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol (PubChem CID 22897383) has the molecular formula C19H28Cl3NO and a molecular weight of 392.80 g/mol. Its IUPAC name is 2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol.

Molecular Properties

Compound Name2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
PubChem CID22897383
Molecular FormulaC19H28Cl3NO
Molecular Weight392.80 g/mol
Exact Mass391.12
IUPAC Name2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
SMILESCCCCCCN1CC[C@](C)(c2c(Cl)cc(Cl)c(O)c2Cl)[C@@H](C)C1
InChIInChI=1S/C19H28Cl3NO/c1-4-5-6-7-9-23-10-8-19(3,13(2)12-23)16-14(20)11-15(21)18(24)17(16)22/h11,13,24H,4-10,12H2,1-3H3/t13-,19-/m0/s1
InChIKeyWJFGEICZJXLCBT-DJJJIMSYSA-N
XLogP6.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.80
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol 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 2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol?
The IUPAC name of 2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol (CID 22897383) is 2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol.
What is the SMILES notation for 2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol?
The canonical SMILES for 2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol is CCCCCCN1CC[C@](C)(c2c(Cl)cc(Cl)c(O)c2Cl)[C@@H](C)C1.
What is the InChIKey of 2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol?
The InChIKey is WJFGEICZJXLCBT-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H28Cl3NO/c1-4-5-6-7-9-23-10-8-19(3,13(2)12-23)16-14(20)11-15(21)18(24)17(16)22/h11,13,24H,4-10,12H2,1-3H3/t13-,19-/m0/s1.
What are the key properties of 2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol?
2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol has a molecular weight of 392.80 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol is sourced from PubChem (CID 22897383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).