(3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol

C10H19F2NO2 — CID 51356490

IUPAC(3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
SMILESCCCCN1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C10H19F2NO2/c1-2-3-4-13-5-7(10(11)12)9(15)8(14)6-13/h7-10,14-15H,2-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyVKDRELSVZAHLFA-DJLDLDEBSA-N
MW223.26 g/mol
LogP0.71
Rot. Bonds4

About (3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol

(3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol (PubChem CID 51356490) has the molecular formula C10H19F2NO2 and a molecular weight of 223.26 g/mol. Its IUPAC name is (3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
PubChem CID51356490
Molecular FormulaC10H19F2NO2
Molecular Weight223.26 g/mol
Exact Mass223.14
IUPAC Name(3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
SMILESCCCCN1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C10H19F2NO2/c1-2-3-4-13-5-7(10(11)12)9(15)8(14)6-13/h7-10,14-15H,2-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyVKDRELSVZAHLFA-DJLDLDEBSA-N
XLogP0.71
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol?
The IUPAC name of (3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol (CID 51356490) is (3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol?
The canonical SMILES for (3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol is CCCCN1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1.
What is the InChIKey of (3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol?
The InChIKey is VKDRELSVZAHLFA-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H19F2NO2/c1-2-3-4-13-5-7(10(11)12)9(15)8(14)6-13/h7-10,14-15H,2-6H2,1H3/t7-,8+,9+/m0/s1.
What are the key properties of (3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol?
(3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol has a molecular weight of 223.26 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol is sourced from PubChem (CID 51356490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).