(3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol

C8H15F2NO — CID 130857029

IUPAC(3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol
SMILESC[C@@H]1C[C@H](O)CN(CC(F)F)C1
InChIInChI=1S/C8H15F2NO/c1-6-2-7(12)4-11(3-6)5-8(9)10/h6-8,12H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyYLFARGRPXPCQJP-RQJHMYQMSA-N
MW179.21 g/mol
LogP0.95
Rot. Bonds2

About (3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol

(3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol (PubChem CID 130857029) has the molecular formula C8H15F2NO and a molecular weight of 179.21 g/mol. Its IUPAC name is (3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol
PubChem CID130857029
Molecular FormulaC8H15F2NO
Molecular Weight179.21 g/mol
Exact Mass179.11
IUPAC Name(3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol
SMILESC[C@@H]1C[C@H](O)CN(CC(F)F)C1
InChIInChI=1S/C8H15F2NO/c1-6-2-7(12)4-11(3-6)5-8(9)10/h6-8,12H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyYLFARGRPXPCQJP-RQJHMYQMSA-N
XLogP0.95
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol?
The IUPAC name of (3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol (CID 130857029) is (3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol.
What is the SMILES notation for (3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol?
The canonical SMILES for (3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol is C[C@@H]1C[C@H](O)CN(CC(F)F)C1.
What is the InChIKey of (3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol?
The InChIKey is YLFARGRPXPCQJP-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H15F2NO/c1-6-2-7(12)4-11(3-6)5-8(9)10/h6-8,12H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of (3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol?
(3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol has a molecular weight of 179.21 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(2,2-difluoroethyl)-5-methylpiperidin-3-ol is sourced from PubChem (CID 130857029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).