[(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol

C16H24ClFN2O — CID 164632685

IUPAC[(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol
SMILESCc1ccc(Cl)c(CNCCN2CCC[C@H](CO)C2)c1F
InChIInChI=1S/C16H24ClFN2O/c1-12-4-5-15(17)14(16(12)18)9-19-6-8-20-7-2-3-13(10-20)11-21/h4-5,13,19,21H,2-3,6-11H2,1H3/t13-/m0/s1
InChIKeyZHXANQGUQYNVJV-ZDUSSCGKSA-N
MW314.83 g/mol
LogP2.58
Rot. Bonds6

About [(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol

[(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol (PubChem CID 164632685) has the molecular formula C16H24ClFN2O and a molecular weight of 314.83 g/mol. Its IUPAC name is [(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol
PubChem CID164632685
Molecular FormulaC16H24ClFN2O
Molecular Weight314.83 g/mol
Exact Mass314.16
IUPAC Name[(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol
SMILESCc1ccc(Cl)c(CNCCN2CCC[C@H](CO)C2)c1F
InChIInChI=1S/C16H24ClFN2O/c1-12-4-5-15(17)14(16(12)18)9-19-6-8-20-7-2-3-13(10-20)11-21/h4-5,13,19,21H,2-3,6-11H2,1H3/t13-/m0/s1
InChIKeyZHXANQGUQYNVJV-ZDUSSCGKSA-N
XLogP2.58
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol (CID 164632685) is [(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol is Cc1ccc(Cl)c(CNCCN2CCC[C@H](CO)C2)c1F.
What is the InChIKey of [(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol?
The InChIKey is ZHXANQGUQYNVJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24ClFN2O/c1-12-4-5-15(17)14(16(12)18)9-19-6-8-20-7-2-3-13(10-20)11-21/h4-5,13,19,21H,2-3,6-11H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol?
[(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol has a molecular weight of 314.83 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-[(6-chloro-2-fluoro-3-methylphenyl)methylamino]ethyl]piperidin-3-yl]methanol is sourced from PubChem (CID 164632685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).