(3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol

C14H17F4NO2 — CID 72903577

IUPAC(3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol
SMILESC[C@]1(O)CCN(Cc2cc(F)ccc2C(F)(F)F)C[C@@H]1O
InChIInChI=1S/C14H17F4NO2/c1-13(21)4-5-19(8-12(13)20)7-9-6-10(15)2-3-11(9)14(16,17)18/h2-3,6,12,20-21H,4-5,7-8H2,1H3/t12-,13-/m0/s1
InChIKeyWYDXBSJBHOYIOL-STQMWFEESA-N
MW307.29 g/mol
LogP2.16
Rot. Bonds2

About (3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol

(3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol (PubChem CID 72903577) has the molecular formula C14H17F4NO2 and a molecular weight of 307.29 g/mol. Its IUPAC name is (3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol
PubChem CID72903577
Molecular FormulaC14H17F4NO2
Molecular Weight307.29 g/mol
Exact Mass307.12
IUPAC Name(3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol
SMILESC[C@]1(O)CCN(Cc2cc(F)ccc2C(F)(F)F)C[C@@H]1O
InChIInChI=1S/C14H17F4NO2/c1-13(21)4-5-19(8-12(13)20)7-9-6-10(15)2-3-11(9)14(16,17)18/h2-3,6,12,20-21H,4-5,7-8H2,1H3/t12-,13-/m0/s1
InChIKeyWYDXBSJBHOYIOL-STQMWFEESA-N
XLogP2.16
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol (CID 72903577) is (3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol is C[C@]1(O)CCN(Cc2cc(F)ccc2C(F)(F)F)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol?
The InChIKey is WYDXBSJBHOYIOL-STQMWFEESA-N. The full InChI is InChI=1S/C14H17F4NO2/c1-13(21)4-5-19(8-12(13)20)7-9-6-10(15)2-3-11(9)14(16,17)18/h2-3,6,12,20-21H,4-5,7-8H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol?
(3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol has a molecular weight of 307.29 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-3,4-diol is sourced from PubChem (CID 72903577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).