(3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol

C7H13F2NO2 — CID 51356193

IUPAC(3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol
SMILESCC(F)(F)[C@H]1CNC[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H13F2NO2/c1-7(8,9)4-2-10-3-5(11)6(4)12/h4-6,10-12H,2-3H2,1H3/t4-,5+,6+/m0/s1
InChIKeyQTBULTQIIMUCBV-KVQBGUIXSA-N
MW181.18 g/mol
LogP-0.42
Rot. Bonds1

About (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol

(3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol (PubChem CID 51356193) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol
PubChem CID51356193
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Name(3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol
SMILESCC(F)(F)[C@H]1CNC[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H13F2NO2/c1-7(8,9)4-2-10-3-5(11)6(4)12/h4-6,10-12H,2-3H2,1H3/t4-,5+,6+/m0/s1
InChIKeyQTBULTQIIMUCBV-KVQBGUIXSA-N
XLogP-0.42
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol?
The IUPAC name of (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol (CID 51356193) is (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol?
The canonical SMILES for (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol is CC(F)(F)[C@H]1CNC[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol?
The InChIKey is QTBULTQIIMUCBV-KVQBGUIXSA-N. The full InChI is InChI=1S/C7H13F2NO2/c1-7(8,9)4-2-10-3-5(11)6(4)12/h4-6,10-12H,2-3H2,1H3/t4-,5+,6+/m0/s1.
What are the key properties of (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol?
(3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol has a molecular weight of 181.18 g/mol, XLogP of -0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-(1,1-difluoroethyl)piperidine-3,4-diol is sourced from PubChem (CID 51356193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).