1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol

C23H19Cl2F6NO — CID 90668830

IUPAC1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol
SMILESOC(CC1CCCCN1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C23H19Cl2F6NO/c24-18-9-14-15(20(33)8-13-3-1-2-4-32-13)6-11-5-12(22(26,27)28)7-17(23(29,30)31)21(11)16(14)10-19(18)25/h5-7,9-10,13,20,32-33H,1-4,8H2
InChIKeyCLWVBHOONGBPQC-UHFFFAOYSA-N
MW510.31 g/mol
LogP7.90
Rot. Bonds3

About 1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol

1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol (PubChem CID 90668830) has the molecular formula C23H19Cl2F6NO and a molecular weight of 510.31 g/mol. Its IUPAC name is 1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol.

Molecular Properties

Compound Name1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol
PubChem CID90668830
Molecular FormulaC23H19Cl2F6NO
Molecular Weight510.31 g/mol
Exact Mass509.07
IUPAC Name1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol
SMILESOC(CC1CCCCN1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C23H19Cl2F6NO/c24-18-9-14-15(20(33)8-13-3-1-2-4-32-13)6-11-5-12(22(26,27)28)7-17(23(29,30)31)21(11)16(14)10-19(18)25/h5-7,9-10,13,20,32-33H,1-4,8H2
InChIKeyCLWVBHOONGBPQC-UHFFFAOYSA-N
XLogP7.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.31
LogP ≤ 57.90
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

2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol
CID 90668908
2-pyrrolidin-2-yl-1-[2-(trifluoromethyl)phenyl]ethanol
CID 81467198
2-piperidin-2-yl-1-[8-(trifluoromethyl)quinolin-4-yl]ethanol
CID 90669195
1-(1,3-dichlorophenanthren-9-yl)-2-piperidin-2-ylethanol
CID 90668901
2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol
CID 82780210
2-chloro-4-(piperidin-2-ylmethyl)-5-(trifluoromethyl)phenol
CID 117473840
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
2-piperidin-2-yl-1-(2-propan-2-ylquinolin-4-yl)ethanol
CID 90669677
1-(2,5-dimethylphenyl)-2-piperidin-2-ylethanol
CID 79560663
1-(3-chlorophenyl)-2-piperidin-2-ylethanol
CID 79559914
1-(4-fluorophenyl)-2-piperidin-2-ylethanol
CID 79559666

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol?
The IUPAC name of 1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol (CID 90668830) is 1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol.
What is the SMILES notation for 1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol?
The canonical SMILES for 1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol is OC(CC1CCCCN1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol?
The InChIKey is CLWVBHOONGBPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F6NO/c24-18-9-14-15(20(33)8-13-3-1-2-4-32-13)6-11-5-12(22(26,27)28)7-17(23(29,30)31)21(11)16(14)10-19(18)25/h5-7,9-10,13,20,32-33H,1-4,8H2.
What are the key properties of 1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol?
1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol has a molecular weight of 510.31 g/mol, XLogP of 7.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-2,4-bis(trifluoromethyl)phenanthren-9-yl]-2-piperidin-2-ylethanol is sourced from PubChem (CID 90668830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).