tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate

C23H25Br2F6N3O2 — CID 88593909

IUPACtert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(CN)(c1cc(Br)ccc1F)C(F)F)C(CN)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C23H25Br2F6N3O2/c1-21(2,3)36-20(35)34(22(10-32,18(28)29)14-8-12(24)4-6-16(14)26)23(11-33,19(30)31)15-9-13(25)5-7-17(15)27/h4-9,18-19H,10-11,32-33H2,1-3H3
InChIKeyQSXTVJUGDYXMAU-UHFFFAOYSA-N
MW649.27 g/mol
LogP6.27
Rot. Bonds8

About tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate

tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate (PubChem CID 88593909) has the molecular formula C23H25Br2F6N3O2 and a molecular weight of 649.27 g/mol. Its IUPAC name is tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate
PubChem CID88593909
Molecular FormulaC23H25Br2F6N3O2
Molecular Weight649.27 g/mol
Exact Mass647.02
IUPAC Nametert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(CN)(c1cc(Br)ccc1F)C(F)F)C(CN)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C23H25Br2F6N3O2/c1-21(2,3)36-20(35)34(22(10-32,18(28)29)14-8-12(24)4-6-16(14)26)23(11-33,19(30)31)15-9-13(25)5-7-17(15)27/h4-9,18-19H,10-11,32-33H2,1-3H3
InChIKeyQSXTVJUGDYXMAU-UHFFFAOYSA-N
XLogP6.27
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.27
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate with MolForge

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Related Compounds

2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 103879018
2-(5-bromo-2-fluorophenyl)-N,2-dimethylpropanehydrazide
CID 116845964
methyl 3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 77237029
methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67186122
tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
3-(5-bromo-2-fluorophenyl)-3,3-difluoro-2,2-dimethylpropan-1-amine
CID 116839684
tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate
CID 66336995
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate
CID 171826121
ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 82973567
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
CID 66825468
tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate
CID 154026735
4-amino-3-(4-bromo-2-fluorophenyl)-3-methylbutanoic acid
CID 82972862

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate?
The IUPAC name of tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate (CID 88593909) is tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate is CC(C)(C)OC(=O)N(C(CN)(c1cc(Br)ccc1F)C(F)F)C(CN)(c1cc(Br)ccc1F)C(F)F.
What is the InChIKey of tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate?
The InChIKey is QSXTVJUGDYXMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2F6N3O2/c1-21(2,3)36-20(35)34(22(10-32,18(28)29)14-8-12(24)4-6-16(14)26)23(11-33,19(30)31)15-9-13(25)5-7-17(15)27/h4-9,18-19H,10-11,32-33H2,1-3H3.
What are the key properties of tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate?
tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate has a molecular weight of 649.27 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate is sourced from PubChem (CID 88593909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).