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

C18H25F3N2O2 — CID 86276676

IUPACtert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H25F3N2O2/c1-16(2,3)25-15(24)23-10-8-17(12-22,9-11-23)13-6-4-5-7-14(13)18(19,20)21/h4-7H,8-12,22H2,1-3H3
InChIKeyUBEVIRCFUVYYBY-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.93
Rot. Bonds2

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

tert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 86276676) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID86276676
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Nametert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H25F3N2O2/c1-16(2,3)25-15(24)23-10-8-17(12-22,9-11-23)13-6-4-5-7-14(13)18(19,20)21/h4-7H,8-12,22H2,1-3H3
InChIKeyUBEVIRCFUVYYBY-UHFFFAOYSA-N
XLogP3.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 86276676) is tert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN)(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is UBEVIRCFUVYYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-16(2,3)25-15(24)23-10-8-17(12-22,9-11-23)13-6-4-5-7-14(13)18(19,20)21/h4-7H,8-12,22H2,1-3H3.
What are the key properties of tert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86276676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).