(2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol

C14H25F2NO3 — CID 155286446

IUPAC(2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCC1CCC(F)(F)CC1
InChIInChI=1S/C14H25F2NO3/c1-9-12(19)13(20)11(18)8-17(9)7-4-10-2-5-14(15,16)6-3-10/h9-13,18-20H,2-8H2,1H3/t9-,11+,12-,13-/m1/s1
InChIKeyYXPZIPXZZFGXHV-GWNIPJSYSA-N
MW293.35 g/mol
LogP0.99
Rot. Bonds3

About (2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol (PubChem CID 155286446) has the molecular formula C14H25F2NO3 and a molecular weight of 293.35 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol
PubChem CID155286446
Molecular FormulaC14H25F2NO3
Molecular Weight293.35 g/mol
Exact Mass293.18
IUPAC Name(2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCC1CCC(F)(F)CC1
InChIInChI=1S/C14H25F2NO3/c1-9-12(19)13(20)11(18)8-17(9)7-4-10-2-5-14(15,16)6-3-10/h9-13,18-20H,2-8H2,1H3/t9-,11+,12-,13-/m1/s1
InChIKeyYXPZIPXZZFGXHV-GWNIPJSYSA-N
XLogP0.99
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol (CID 155286446) is (2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCC1CCC(F)(F)CC1.
What is the InChIKey of (2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol?
The InChIKey is YXPZIPXZZFGXHV-GWNIPJSYSA-N. The full InChI is InChI=1S/C14H25F2NO3/c1-9-12(19)13(20)11(18)8-17(9)7-4-10-2-5-14(15,16)6-3-10/h9-13,18-20H,2-8H2,1H3/t9-,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol has a molecular weight of 293.35 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 155286446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).