tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate

C17H24F3N3O2 — CID 89025289

IUPACtert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)23-8-6-11(7-9-23)22-12-4-5-14(21)13(10-12)17(18,19)20/h4-5,10-11,22H,6-9,21H2,1-3H3
InChIKeyVQECSVCLAGWIHK-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate

tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate (PubChem CID 89025289) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
PubChem CID89025289
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Nametert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)23-8-6-11(7-9-23)22-12-4-5-14(21)13(10-12)17(18,19)20/h4-5,10-11,22H,6-9,21H2,1-3H3
InChIKeyVQECSVCLAGWIHK-UHFFFAOYSA-N
XLogP4.10
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 160513840
tert-butyl 3-[4-amino-3-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 166611413
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-methyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 143820577
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate
CID 22100837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate (CID 89025289) is tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(N)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The InChIKey is VQECSVCLAGWIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)23-8-6-11(7-9-23)22-12-4-5-14(21)13(10-12)17(18,19)20/h4-5,10-11,22H,6-9,21H2,1-3H3.
What are the key properties of tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 89025289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).