(1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol

C21H26FNO2 — CID 164683958

IUPAC(1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol
SMILESO[C@@H](c1ccc(F)cc1)C(C1CCCCC1)N(O)Cc1ccccc1
InChIInChI=1S/C21H26FNO2/c22-19-13-11-18(12-14-19)21(24)20(17-9-5-2-6-10-17)23(25)15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,17,20-21,24-25H,2,5-6,9-10,15H2/t20?,21-/m0/s1
InChIKeySHKABQPEAPQFFV-LBAQZLPGSA-N
MW343.44 g/mol
LogP4.70
Rot. Bonds6

About (1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol

(1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol (PubChem CID 164683958) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is (1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol
PubChem CID164683958
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name(1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol
SMILESO[C@@H](c1ccc(F)cc1)C(C1CCCCC1)N(O)Cc1ccccc1
InChIInChI=1S/C21H26FNO2/c22-19-13-11-18(12-14-19)21(24)20(17-9-5-2-6-10-17)23(25)15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,17,20-21,24-25H,2,5-6,9-10,15H2/t20?,21-/m0/s1
InChIKeySHKABQPEAPQFFV-LBAQZLPGSA-N
XLogP4.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol?
The IUPAC name of (1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol (CID 164683958) is (1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for (1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol?
The canonical SMILES for (1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol is O[C@@H](c1ccc(F)cc1)C(C1CCCCC1)N(O)Cc1ccccc1.
What is the InChIKey of (1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol?
The InChIKey is SHKABQPEAPQFFV-LBAQZLPGSA-N. The full InChI is InChI=1S/C21H26FNO2/c22-19-13-11-18(12-14-19)21(24)20(17-9-5-2-6-10-17)23(25)15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,17,20-21,24-25H,2,5-6,9-10,15H2/t20?,21-/m0/s1.
What are the key properties of (1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol?
(1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol has a molecular weight of 343.44 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[benzyl(hydroxy)amino]-2-cyclohexyl-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 164683958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).