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

C13H23F2NO3 — CID 155286544

IUPAC(2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2NO3/c1-8-11(18)12(19)10(17)7-16(8)6-9-2-4-13(14,15)5-3-9/h8-12,17-19H,2-7H2,1H3/t8-,10+,11-,12-/m1/s1
InChIKeyDZFHQRJRSAAEQQ-SASUGWTJSA-N
MW279.33 g/mol
LogP0.60
Rot. Bonds2

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

(2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol (PubChem CID 155286544) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol
PubChem CID155286544
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Name(2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2NO3/c1-8-11(18)12(19)10(17)7-16(8)6-9-2-4-13(14,15)5-3-9/h8-12,17-19H,2-7H2,1H3/t8-,10+,11-,12-/m1/s1
InChIKeyDZFHQRJRSAAEQQ-SASUGWTJSA-N
XLogP0.60
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
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 (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol (CID 155286544) is (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCC(F)(F)CC1.
What is the InChIKey of (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol?
The InChIKey is DZFHQRJRSAAEQQ-SASUGWTJSA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-8-11(18)12(19)10(17)7-16(8)6-9-2-4-13(14,15)5-3-9/h8-12,17-19H,2-7H2,1H3/t8-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol has a molecular weight of 279.33 g/mol, XLogP of 0.60, 2 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-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 155286544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).