ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate

C15H20BrFN2O2 — CID 28513732

IUPACethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2ccc(F)cc2Br)CC1
InChIInChI=1S/C15H20BrFN2O2/c1-2-21-15(20)19-7-5-13(6-8-19)18-10-11-3-4-12(17)9-14(11)16/h3-4,9,13,18H,2,5-8,10H2,1H3
InChIKeyARHULQRDRJSTER-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.30
Rot. Bonds4

About ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate

ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate (PubChem CID 28513732) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate
PubChem CID28513732
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC Nameethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2ccc(F)cc2Br)CC1
InChIInChI=1S/C15H20BrFN2O2/c1-2-21-15(20)19-7-5-13(6-8-19)18-10-11-3-4-12(17)9-14(11)16/h3-4,9,13,18H,2,5-8,10H2,1H3
InChIKeyARHULQRDRJSTER-UHFFFAOYSA-N
XLogP3.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate (CID 28513732) is ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCc2ccc(F)cc2Br)CC1.
What is the InChIKey of ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate?
The InChIKey is ARHULQRDRJSTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O2/c1-2-21-15(20)19-7-5-13(6-8-19)18-10-11-3-4-12(17)9-14(11)16/h3-4,9,13,18H,2,5-8,10H2,1H3.
What are the key properties of ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate?
ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate has a molecular weight of 359.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 28513732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).