tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate

C17H26BrFN2O2 — CID 107250497

IUPACtert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate
SMILESCCC(CNC(C)c1ccc(Br)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26BrFN2O2/c1-6-13(21-16(22)23-17(3,4)5)10-20-11(2)14-8-7-12(18)9-15(14)19/h7-9,11,13,20H,6,10H2,1-5H3,(H,21,22)
InChIKeyYMGARNTYRWQONX-UHFFFAOYSA-N
MW389.31 g/mol
LogP4.54
Rot. Bonds6

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

tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate (PubChem CID 107250497) has the molecular formula C17H26BrFN2O2 and a molecular weight of 389.31 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate
PubChem CID107250497
Molecular FormulaC17H26BrFN2O2
Molecular Weight389.31 g/mol
Exact Mass388.12
IUPAC Nametert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate
SMILESCCC(CNC(C)c1ccc(Br)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26BrFN2O2/c1-6-13(21-16(22)23-17(3,4)5)10-20-11(2)14-8-7-12(18)9-15(14)19/h7-9,11,13,20H,6,10H2,1-5H3,(H,21,22)
InChIKeyYMGARNTYRWQONX-UHFFFAOYSA-N
XLogP4.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate
CID 107250353
tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate
CID 107251064
tert-butyl N-[1-[1-(3-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 107250672
tert-butyl N-[1-[1-(3-bromothiophen-2-yl)ethylamino]butan-2-yl]carbamate
CID 107250123
tert-butyl N-[1-(1-pyridin-4-ylethylamino)butan-2-yl]carbamate
CID 107250095
tert-butyl N-[4-[1-(2-fluoro-4-hydroxyphenyl)ethylamino]butan-2-yl]carbamate
CID 107715517
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,2-difluoroethanamine
CID 82964200
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate
CID 107247377
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
CID 103781125
3-[1-(4-bromo-2-fluorophenyl)ethylamino]propane-1,2-diol
CID 82963254
tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate
CID 107250501
2-[1-(4-bromo-2-fluorophenyl)ethylamino]-N-ethylacetamide
CID 82963648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate (CID 107250497) is tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate is CCC(CNC(C)c1ccc(Br)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate?
The InChIKey is YMGARNTYRWQONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2O2/c1-6-13(21-16(22)23-17(3,4)5)10-20-11(2)14-8-7-12(18)9-15(14)19/h7-9,11,13,20H,6,10H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate?
tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate has a molecular weight of 389.31 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107250497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).