tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate

C18H25F3N2O3 — CID 170459041

IUPACtert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N)cc(OCC(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3N2O3/c1-17(2,3)26-16(24)23-6-4-12(5-7-23)13-8-14(22)10-15(9-13)25-11-18(19,20)21/h8-10,12H,4-7,11,22H2,1-3H3
InChIKeyIPZNNKREXBTZMR-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate (PubChem CID 170459041) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate
PubChem CID170459041
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Nametert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N)cc(OCC(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3N2O3/c1-17(2,3)26-16(24)23-6-4-12(5-7-23)13-8-14(22)10-15(9-13)25-11-18(19,20)21/h8-10,12H,4-7,11,22H2,1-3H3
InChIKeyIPZNNKREXBTZMR-UHFFFAOYSA-N
XLogP4.32
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-amino-5-propan-2-yloxyphenyl)piperidine-1-carboxylate
CID 170459039
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532
tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 166078752
tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 67083057
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
tert-butyl 4-(4-amino-2-fluoro-6-methoxyphenyl)piperidine-1-carboxylate
CID 166168193
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate (CID 170459041) is tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(N)cc(OCC(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is IPZNNKREXBTZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-17(2,3)26-16(24)23-6-4-12(5-7-23)13-8-14(22)10-15(9-13)25-11-18(19,20)21/h8-10,12H,4-7,11,22H2,1-3H3.
What are the key properties of tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 170459041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).