[(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol

C15H22F2N2O — CID 164635559

IUPAC[(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(CCNCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H22F2N2O/c16-14-4-3-12(8-15(14)17)9-18-5-7-19-6-1-2-13(10-19)11-20/h3-4,8,13,18,20H,1-2,5-7,9-11H2/t13-/m0/s1
InChIKeyYZHRQAOLHDVIDN-ZDUSSCGKSA-N
MW284.35 g/mol
LogP1.76
Rot. Bonds6

About [(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol

[(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol (PubChem CID 164635559) has the molecular formula C15H22F2N2O and a molecular weight of 284.35 g/mol. Its IUPAC name is [(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol
PubChem CID164635559
Molecular FormulaC15H22F2N2O
Molecular Weight284.35 g/mol
Exact Mass284.17
IUPAC Name[(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(CCNCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H22F2N2O/c16-14-4-3-12(8-15(14)17)9-18-5-7-19-6-1-2-13(10-19)11-20/h3-4,8,13,18,20H,1-2,5-7,9-11H2/t13-/m0/s1
InChIKeyYZHRQAOLHDVIDN-ZDUSSCGKSA-N
XLogP1.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.76
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-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol (CID 164635559) is [(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol is OC[C@H]1CCCN(CCNCc2ccc(F)c(F)c2)C1.
What is the InChIKey of [(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol?
The InChIKey is YZHRQAOLHDVIDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22F2N2O/c16-14-4-3-12(8-15(14)17)9-18-5-7-19-6-1-2-13(10-19)11-20/h3-4,8,13,18,20H,1-2,5-7,9-11H2/t13-/m0/s1.
What are the key properties of [(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol?
[(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol has a molecular weight of 284.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-[(3,4-difluorophenyl)methylamino]ethyl]piperidin-3-yl]methanol is sourced from PubChem (CID 164635559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).