tert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C17H22F3NO2 — CID 102106849

IUPACtert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H22F3NO2/c1-16(2,3)23-15(22)21-10-4-5-13(11-21)12-6-8-14(9-7-12)17(18,19)20/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyIDHXDPHVCKHQBR-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.82
Rot. Bonds1

About tert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 102106849) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is tert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID102106849
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Nametert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H22F3NO2/c1-16(2,3)23-15(22)21-10-4-5-13(11-21)12-6-8-14(9-7-12)17(18,19)20/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyIDHXDPHVCKHQBR-UHFFFAOYSA-N
XLogP4.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 102106849) is tert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is IDHXDPHVCKHQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-16(2,3)23-15(22)21-10-4-5-13(11-21)12-6-8-14(9-7-12)17(18,19)20/h6-9,13H,4-5,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 102106849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).