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

C15H22BrFN2O2 — CID 66631352

IUPACtert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate
SMILESCNCC(C)(NC(=O)OC(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C15H22BrFN2O2/c1-14(2,3)21-13(20)19-15(4,9-18-5)11-8-10(16)6-7-12(11)17/h6-8,18H,9H2,1-5H3,(H,19,20)
InChIKeyANKQUNHDRUXBMN-UHFFFAOYSA-N
MW361.26 g/mol
LogP3.55
Rot. Bonds4

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

tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate (PubChem CID 66631352) has the molecular formula C15H22BrFN2O2 and a molecular weight of 361.26 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate
PubChem CID66631352
Molecular FormulaC15H22BrFN2O2
Molecular Weight361.26 g/mol
Exact Mass360.08
IUPAC Nametert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate
SMILESCNCC(C)(NC(=O)OC(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C15H22BrFN2O2/c1-14(2,3)21-13(20)19-15(4,9-18-5)11-8-10(16)6-7-12(11)17/h6-8,18H,9H2,1-5H3,(H,19,20)
InChIKeyANKQUNHDRUXBMN-UHFFFAOYSA-N
XLogP3.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate (CID 66631352) is tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate is CNCC(C)(NC(=O)OC(C)(C)C)c1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate?
The InChIKey is ANKQUNHDRUXBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2O2/c1-14(2,3)21-13(20)19-15(4,9-18-5)11-8-10(16)6-7-12(11)17/h6-8,18H,9H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate?
tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate has a molecular weight of 361.26 g/mol, XLogP of 3.55, 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-fluorophenyl)-1-(methylamino)propan-2-yl]carbamate is sourced from PubChem (CID 66631352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).