(3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol

C13H16F3NO2 — CID 69056096

IUPAC(3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol
SMILESO[C@H]1CN(Cc2ccccc2)CC[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)12(19)6-7-17(9-11(12)18)8-10-4-2-1-3-5-10/h1-5,11,18-19H,6-9H2/t11-,12+/m0/s1
InChIKeyUCLWCCWADGXUPH-NWDGAFQWSA-N
MW275.27 g/mol
LogP1.55
Rot. Bonds2

About (3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol

(3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol (PubChem CID 69056096) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol
PubChem CID69056096
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name(3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol
SMILESO[C@H]1CN(Cc2ccccc2)CC[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)12(19)6-7-17(9-11(12)18)8-10-4-2-1-3-5-10/h1-5,11,18-19H,6-9H2/t11-,12+/m0/s1
InChIKeyUCLWCCWADGXUPH-NWDGAFQWSA-N
XLogP1.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol?
The IUPAC name of (3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol (CID 69056096) is (3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol?
The canonical SMILES for (3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol is O[C@H]1CN(Cc2ccccc2)CC[C@]1(O)C(F)(F)F.
What is the InChIKey of (3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol?
The InChIKey is UCLWCCWADGXUPH-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16F3NO2/c14-13(15,16)12(19)6-7-17(9-11(12)18)8-10-4-2-1-3-5-10/h1-5,11,18-19H,6-9H2/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol?
(3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol has a molecular weight of 275.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(trifluoromethyl)piperidine-3,4-diol is sourced from PubChem (CID 69056096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).