tert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate

C17H24ClFN2O2 — CID 67194509

IUPACtert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(F)c(N)cc2Cl)CC1
InChIInChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-6-4-11(5-7-21)8-12-9-14(19)15(20)10-13(12)18/h9-11H,4-8,20H2,1-3H3
InChIKeyFRDZLNMWFJLZRZ-UHFFFAOYSA-N
MW342.84 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 67194509) has the molecular formula C17H24ClFN2O2 and a molecular weight of 342.84 g/mol. Its IUPAC name is tert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID67194509
Molecular FormulaC17H24ClFN2O2
Molecular Weight342.84 g/mol
Exact Mass342.15
IUPAC Nametert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(F)c(N)cc2Cl)CC1
InChIInChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-6-4-11(5-7-21)8-12-9-14(19)15(20)10-13(12)18/h9-11H,4-8,20H2,1-3H3
InChIKeyFRDZLNMWFJLZRZ-UHFFFAOYSA-N
XLogP4.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate (CID 67194509) is tert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cc(F)c(N)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is FRDZLNMWFJLZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-6-4-11(5-7-21)8-12-9-14(19)15(20)10-13(12)18/h9-11H,4-8,20H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-amino-2-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 342.84 g/mol, XLogP of 4.25, 2 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-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67194509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).