(3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol

C13H16F3NO2 — CID 51356758

IUPAC(3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol
SMILESO[C@H]1[C@H](O)CN(Cc2ccc(F)cc2)C[C@@H]1C(F)F
InChIInChI=1S/C13H16F3NO2/c14-9-3-1-8(2-4-9)5-17-6-10(13(15)16)12(19)11(18)7-17/h1-4,10-13,18-19H,5-7H2/t10-,11+,12+/m0/s1
InChIKeyVEZKBHJCTSMGHZ-QJPTWQEYSA-N
MW275.27 g/mol
LogP1.24
Rot. Bonds3

About (3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol

(3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol (PubChem CID 51356758) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is (3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol
PubChem CID51356758
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name(3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol
SMILESO[C@H]1[C@H](O)CN(Cc2ccc(F)cc2)C[C@@H]1C(F)F
InChIInChI=1S/C13H16F3NO2/c14-9-3-1-8(2-4-9)5-17-6-10(13(15)16)12(19)11(18)7-17/h1-4,10-13,18-19H,5-7H2/t10-,11+,12+/m0/s1
InChIKeyVEZKBHJCTSMGHZ-QJPTWQEYSA-N
XLogP1.24
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol?
The IUPAC name of (3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol (CID 51356758) is (3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol?
The canonical SMILES for (3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol is O[C@H]1[C@H](O)CN(Cc2ccc(F)cc2)C[C@@H]1C(F)F.
What is the InChIKey of (3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol?
The InChIKey is VEZKBHJCTSMGHZ-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c14-9-3-1-8(2-4-9)5-17-6-10(13(15)16)12(19)11(18)7-17/h1-4,10-13,18-19H,5-7H2/t10-,11+,12+/m0/s1.
What are the key properties of (3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol?
(3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol has a molecular weight of 275.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-(difluoromethyl)-1-[(4-fluorophenyl)methyl]piperidine-3,4-diol is sourced from PubChem (CID 51356758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).