tert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate

C13H18Br2F2N2O2S — CID 107257546

IUPACtert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1cc(Br)c(Br)s1
InChIInChI=1S/C13H18Br2F2N2O2S/c1-12(2,3)21-11(20)19-7-13(16,17)6-18-5-8-4-9(14)10(15)22-8/h4,18H,5-7H2,1-3H3,(H,19,20)
InChIKeyQBLDJGWZTXNAHY-UHFFFAOYSA-N
MW464.17 g/mol
LogP4.52
Rot. Bonds6

About tert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107257546) has the molecular formula C13H18Br2F2N2O2S and a molecular weight of 464.17 g/mol. Its IUPAC name is tert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID107257546
Molecular FormulaC13H18Br2F2N2O2S
Molecular Weight464.17 g/mol
Exact Mass461.94
IUPAC Nametert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1cc(Br)c(Br)s1
InChIInChI=1S/C13H18Br2F2N2O2S/c1-12(2,3)21-11(20)19-7-13(16,17)6-18-5-8-4-9(14)10(15)22-8/h4,18H,5-7H2,1-3H3,(H,19,20)
InChIKeyQBLDJGWZTXNAHY-UHFFFAOYSA-N
XLogP4.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.17
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 107257546) is tert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1cc(Br)c(Br)s1.
What is the InChIKey of tert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is QBLDJGWZTXNAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2F2N2O2S/c1-12(2,3)21-11(20)19-7-13(16,17)6-18-5-8-4-9(14)10(15)22-8/h4,18H,5-7H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 464.17 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4,5-dibromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).