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

C17H21ClF3NO3 — CID 159837076

IUPACtert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21ClF3NO3/c1-16(2,3)25-15(23)22-8-6-11(7-9-22)24-12-4-5-14(18)13(10-12)17(19,20)21/h4-5,10-11H,6-9H2,1-3H3
InChIKeyODKMQCMXIYROQB-UHFFFAOYSA-N
MW379.81 g/mol
LogP5.14
Rot. Bonds2

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

tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (PubChem CID 159837076) has the molecular formula C17H21ClF3NO3 and a molecular weight of 379.81 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
PubChem CID159837076
Molecular FormulaC17H21ClF3NO3
Molecular Weight379.81 g/mol
Exact Mass379.12
IUPAC Nametert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21ClF3NO3/c1-16(2,3)25-15(23)22-8-6-11(7-9-22)24-12-4-5-14(18)13(10-12)17(19,20)21/h4-5,10-11H,6-9H2,1-3H3
InChIKeyODKMQCMXIYROQB-UHFFFAOYSA-N
XLogP5.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.81
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (CID 159837076) is tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is ODKMQCMXIYROQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3NO3/c1-16(2,3)25-15(23)22-8-6-11(7-9-22)24-12-4-5-14(18)13(10-12)17(19,20)21/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 379.81 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 159837076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).