methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate

C14H16F3NO2 — CID 96530379

IUPACmethyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](c2ccc(C(F)(F)F)cc2)CN1
InChIInChI=1S/C14H16F3NO2/c1-20-13(19)12-7-4-10(8-18-12)9-2-5-11(6-3-9)14(15,16)17/h2-3,5-6,10,12,18H,4,7-8H2,1H3/t10-,12+/m0/s1
InChIKeyZINYYVDVYCVETJ-CMPLNLGQSA-N
MW287.28 g/mol
LogP2.71
Rot. Bonds2

About methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate

methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate (PubChem CID 96530379) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
PubChem CID96530379
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Namemethyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](c2ccc(C(F)(F)F)cc2)CN1
InChIInChI=1S/C14H16F3NO2/c1-20-13(19)12-7-4-10(8-18-12)9-2-5-11(6-3-9)14(15,16)17/h2-3,5-6,10,12,18H,4,7-8H2,1H3/t10-,12+/m0/s1
InChIKeyZINYYVDVYCVETJ-CMPLNLGQSA-N
XLogP2.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate (CID 96530379) is methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate is COC(=O)[C@H]1CC[C@H](c2ccc(C(F)(F)F)cc2)CN1.
What is the InChIKey of methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The InChIKey is ZINYYVDVYCVETJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-20-13(19)12-7-4-10(8-18-12)9-2-5-11(6-3-9)14(15,16)17/h2-3,5-6,10,12,18H,4,7-8H2,1H3/t10-,12+/m0/s1.
What are the key properties of methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate is sourced from PubChem (CID 96530379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).