3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one

C10H17F2NO2 — CID 126790798

IUPAC3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one
SMILESC[C@@H]1C[C@H](O)CN(C(=O)CC(C)(F)F)C1
InChIInChI=1S/C10H17F2NO2/c1-7-3-8(14)6-13(5-7)9(15)4-10(2,11)12/h7-8,14H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyDMMSKKSNZXTREL-SFYZADRCSA-N
MW221.25 g/mol
LogP1.26
Rot. Bonds2

About 3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one

3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one (PubChem CID 126790798) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is 3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one
PubChem CID126790798
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Name3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one
SMILESC[C@@H]1C[C@H](O)CN(C(=O)CC(C)(F)F)C1
InChIInChI=1S/C10H17F2NO2/c1-7-3-8(14)6-13(5-7)9(15)4-10(2,11)12/h7-8,14H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyDMMSKKSNZXTREL-SFYZADRCSA-N
XLogP1.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one?
The IUPAC name of 3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one (CID 126790798) is 3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one is C[C@@H]1C[C@H](O)CN(C(=O)CC(C)(F)F)C1.
What is the InChIKey of 3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one?
The InChIKey is DMMSKKSNZXTREL-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-7-3-8(14)6-13(5-7)9(15)4-10(2,11)12/h7-8,14H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of 3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one?
3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one has a molecular weight of 221.25 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 126790798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).