tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate

C18H23ClF3NO2 — CID 158890759

IUPACtert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H23ClF3NO2/c1-17(2,3)25-16(24)23-8-6-12(7-9-23)10-13-4-5-14(11-15(13)19)18(20,21)22/h4-5,11-12H,6-10H2,1-3H3
InChIKeyNNRHARKHBLFMPI-UHFFFAOYSA-N
MW377.83 g/mol
LogP5.55
Rot. Bonds2

About tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 158890759) has the molecular formula C18H23ClF3NO2 and a molecular weight of 377.83 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID158890759
Molecular FormulaC18H23ClF3NO2
Molecular Weight377.83 g/mol
Exact Mass377.14
IUPAC Nametert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H23ClF3NO2/c1-17(2,3)25-16(24)23-8-6-12(7-9-23)10-13-4-5-14(11-15(13)19)18(20,21)22/h4-5,11-12H,6-10H2,1-3H3
InChIKeyNNRHARKHBLFMPI-UHFFFAOYSA-N
XLogP5.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (CID 158890759) is tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is NNRHARKHBLFMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3NO2/c1-17(2,3)25-16(24)23-8-6-12(7-9-23)10-13-4-5-14(11-15(13)19)18(20,21)22/h4-5,11-12H,6-10H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 377.83 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 158890759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).