tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate

C15H21BrF2N2O2 — CID 66631959

IUPACtert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate
SMILESCNCC(C)(NC(=O)OC(C)(C)C)c1cc(Br)c(F)cc1F
InChIInChI=1S/C15H21BrF2N2O2/c1-14(2,3)22-13(21)20-15(4,8-19-5)9-6-10(16)12(18)7-11(9)17/h6-7,19H,8H2,1-5H3,(H,20,21)
InChIKeyDNFQEQPSGXROJG-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate

tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate (PubChem CID 66631959) has the molecular formula C15H21BrF2N2O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate
PubChem CID66631959
Molecular FormulaC15H21BrF2N2O2
Molecular Weight379.25 g/mol
Exact Mass378.08
IUPAC Nametert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate
SMILESCNCC(C)(NC(=O)OC(C)(C)C)c1cc(Br)c(F)cc1F
InChIInChI=1S/C15H21BrF2N2O2/c1-14(2,3)22-13(21)20-15(4,8-19-5)9-6-10(16)12(18)7-11(9)17/h6-7,19H,8H2,1-5H3,(H,20,21)
InChIKeyDNFQEQPSGXROJG-UHFFFAOYSA-N
XLogP3.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate (CID 66631959) is tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate is CNCC(C)(NC(=O)OC(C)(C)C)c1cc(Br)c(F)cc1F.
What is the InChIKey of tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate?
The InChIKey is DNFQEQPSGXROJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF2N2O2/c1-14(2,3)22-13(21)20-15(4,8-19-5)9-6-10(16)12(18)7-11(9)17/h6-7,19H,8H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate?
tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate has a molecular weight of 379.25 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate is sourced from PubChem (CID 66631959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).