2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol

C21H20Cl3NO — CID 90668908

IUPAC2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol
SMILESOC(CC1CCCCN1)c1cc2cc(Cl)c(Cl)cc2c2cc(Cl)ccc12
InChIInChI=1S/C21H20Cl3NO/c22-13-4-5-15-17(9-13)16-11-20(24)19(23)8-12(16)7-18(15)21(26)10-14-3-1-2-6-25-14/h4-5,7-9,11,14,21,25-26H,1-3,6,10H2
InChIKeyHSHXKUQLSQCFHT-UHFFFAOYSA-N
MW408.76 g/mol
LogP6.52
Rot. Bonds3

About 2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol

2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol (PubChem CID 90668908) has the molecular formula C21H20Cl3NO and a molecular weight of 408.76 g/mol. Its IUPAC name is 2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol.

Molecular Properties

Compound Name2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol
PubChem CID90668908
Molecular FormulaC21H20Cl3NO
Molecular Weight408.76 g/mol
Exact Mass407.06
IUPAC Name2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol
SMILESOC(CC1CCCCN1)c1cc2cc(Cl)c(Cl)cc2c2cc(Cl)ccc12
InChIInChI=1S/C21H20Cl3NO/c22-13-4-5-15-17(9-13)16-11-20(24)19(23)8-12(16)7-18(15)21(26)10-14-3-1-2-6-25-14/h4-5,7-9,11,14,21,25-26H,1-3,6,10H2
InChIKeyHSHXKUQLSQCFHT-UHFFFAOYSA-N
XLogP6.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dichlorophenanthren-9-yl)-2-piperidin-2-ylethanol
CID 90668901
1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol
CID 90668830
1-[6,8-dichloro-2-(4-chlorophenoxy)quinolin-4-yl]-2-piperidin-2-ylethanol
CID 90669141
2-(azocan-2-yl)-1-(4-chlorophenyl)ethanol
CID 114239649
1-(3-chlorophenyl)-2-piperidin-2-ylethanol
CID 79559914
2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol
CID 82780210
2-piperidin-2-yl-1-(2-propan-2-ylquinolin-4-yl)ethanol
CID 90669677
2-(cyclohexylamino)-1-(3,6-dichlorophenanthren-9-yl)ethanol
CID 90668937
1-(2,5-dimethylphenyl)-2-piperidin-2-ylethanol
CID 79560663
1-(2,4-difluorophenyl)-2-pyrrolidin-2-ylethanol
CID 81466022
(1S)-1-phenyl-2-[(2S)-piperidin-2-yl]ethanol
CID 10856632
(1R)-2-[(2R)-azepan-2-yl]-1-phenylethanol
CID 95788130

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol?
The IUPAC name of 2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol (CID 90668908) is 2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol.
What is the SMILES notation for 2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol?
The canonical SMILES for 2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol is OC(CC1CCCCN1)c1cc2cc(Cl)c(Cl)cc2c2cc(Cl)ccc12.
What is the InChIKey of 2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol?
The InChIKey is HSHXKUQLSQCFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3NO/c22-13-4-5-15-17(9-13)16-11-20(24)19(23)8-12(16)7-18(15)21(26)10-14-3-1-2-6-25-14/h4-5,7-9,11,14,21,25-26H,1-3,6,10H2.
What are the key properties of 2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol?
2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol has a molecular weight of 408.76 g/mol, XLogP of 6.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol is sourced from PubChem (CID 90668908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).