tert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

C18H24F3NO3 — CID 23595063

IUPACtert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H24F3NO3/c1-12-9-13(18(19,20)21)11-15(10-12)24-14-5-7-22(8-6-14)16(23)25-17(2,3)4/h9-11,14H,5-8H2,1-4H3
InChIKeyXKHNDCHTBQPRRO-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.79
Rot. Bonds2

About tert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (PubChem CID 23595063) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
PubChem CID23595063
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Nametert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H24F3NO3/c1-12-9-13(18(19,20)21)11-15(10-12)24-14-5-7-22(8-6-14)16(23)25-17(2,3)4/h9-11,14H,5-8H2,1-4H3
InChIKeyXKHNDCHTBQPRRO-UHFFFAOYSA-N
XLogP4.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (CID 23595063) is tert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is Cc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is XKHNDCHTBQPRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-12-9-13(18(19,20)21)11-15(10-12)24-14-5-7-22(8-6-14)16(23)25-17(2,3)4/h9-11,14H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methyl-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 23595063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).