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

C17H23F3N2O2 — CID 90028532

IUPACtert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-8-6-11(7-9-22)13-5-4-12(21)10-14(13)17(18,19)20/h4-5,10-11H,6-9,21H2,1-3H3
InChIKeyHAWPFMOFMJCTHX-UHFFFAOYSA-N
MW344.38 g/mol
LogP4.40
Rot. Bonds1

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

tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 90028532) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID90028532
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Nametert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-8-6-11(7-9-22)13-5-4-12(21)10-14(13)17(18,19)20/h4-5,10-11H,6-9,21H2,1-3H3
InChIKeyHAWPFMOFMJCTHX-UHFFFAOYSA-N
XLogP4.40
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[[4-(4-amino-2-fluorophenyl)piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 172591464
tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate
CID 87246935
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 166078752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 90028532) is tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is HAWPFMOFMJCTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-8-6-11(7-9-22)13-5-4-12(21)10-14(13)17(18,19)20/h4-5,10-11H,6-9,21H2,1-3H3.
What are the key properties of tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 344.38 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90028532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).