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

C15H22BrFN2O2 — CID 107247377

IUPACtert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate
SMILESCC(CNCc1ccc(Br)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrFN2O2/c1-10(19-14(20)21-15(2,3)4)8-18-9-11-5-6-12(16)7-13(11)17/h5-7,10,18H,8-9H2,1-4H3,(H,19,20)
InChIKeyOAXFYLZZURVKIO-UHFFFAOYSA-N
MW361.26 g/mol
LogP3.59
Rot. Bonds5

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

tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate (PubChem CID 107247377) has the molecular formula C15H22BrFN2O2 and a molecular weight of 361.26 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate
PubChem CID107247377
Molecular FormulaC15H22BrFN2O2
Molecular Weight361.26 g/mol
Exact Mass360.08
IUPAC Nametert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate
SMILESCC(CNCc1ccc(Br)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrFN2O2/c1-10(19-14(20)21-15(2,3)4)8-18-9-11-5-6-12(16)7-13(11)17/h5-7,10,18H,8-9H2,1-4H3,(H,19,20)
InChIKeyOAXFYLZZURVKIO-UHFFFAOYSA-N
XLogP3.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
CID 107247607
5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 111467997
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 107250497
tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
CID 154997780
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
tert-butyl N-[1-[(4-hydroxy-3-methoxyphenyl)methylamino]propan-2-yl]carbamate
CID 107247978
tert-butyl N-[1-[(2-methylpyrimidin-4-yl)methylamino]propan-2-yl]carbamate
CID 107247937
tert-butyl N-[1-[(3-ethoxy-2-hydroxyphenyl)methylamino]propan-2-yl]carbamate
CID 107247986
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
tert-butyl N-[(2R)-1-(ethylamino)propan-2-yl]carbamate
CID 71301755

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate (CID 107247377) is tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate is CC(CNCc1ccc(Br)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate?
The InChIKey is OAXFYLZZURVKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2O2/c1-10(19-14(20)21-15(2,3)4)8-18-9-11-5-6-12(16)7-13(11)17/h5-7,10,18H,8-9H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate?
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate has a molecular weight of 361.26 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 107247377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).