(3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol

C13H23F2NO3 — CID 157039723

IUPAC(3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol
SMILESOC[C@H]1CC(O)[C@@H](O)CN1CC1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2NO3/c14-13(15)3-1-9(2-4-13)6-16-7-12(19)11(18)5-10(16)8-17/h9-12,17-19H,1-8H2/t10-,11?,12+/m1/s1
InChIKeyHMILMRZRWOAHLM-LWALXPGCSA-N
MW279.33 g/mol
LogP0.60
Rot. Bonds3

About (3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol

(3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol (PubChem CID 157039723) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is (3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol
PubChem CID157039723
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Name(3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol
SMILESOC[C@H]1CC(O)[C@@H](O)CN1CC1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2NO3/c14-13(15)3-1-9(2-4-13)6-16-7-12(19)11(18)5-10(16)8-17/h9-12,17-19H,1-8H2/t10-,11?,12+/m1/s1
InChIKeyHMILMRZRWOAHLM-LWALXPGCSA-N
XLogP0.60
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The IUPAC name of (3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol (CID 157039723) is (3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol.
What is the SMILES notation for (3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The canonical SMILES for (3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol is OC[C@H]1CC(O)[C@@H](O)CN1CC1CCC(F)(F)CC1.
What is the InChIKey of (3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The InChIKey is HMILMRZRWOAHLM-LWALXPGCSA-N. The full InChI is InChI=1S/C13H23F2NO3/c14-13(15)3-1-9(2-4-13)6-16-7-12(19)11(18)5-10(16)8-17/h9-12,17-19H,1-8H2/t10-,11?,12+/m1/s1.
What are the key properties of (3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol?
(3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol has a molecular weight of 279.33 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[(4,4-difluorocyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol is sourced from PubChem (CID 157039723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).