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

C13H19BrF2N2O2S — CID 107257553

IUPACtert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(Br)s1
InChIInChI=1S/C13H19BrF2N2O2S/c1-12(2,3)20-11(19)18-8-13(15,16)7-17-6-9-4-5-10(14)21-9/h4-5,17H,6-8H2,1-3H3,(H,18,19)
InChIKeyJGVRXXWAQRLJMU-UHFFFAOYSA-N
MW385.27 g/mol
LogP3.76
Rot. Bonds6

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

tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107257553) has the molecular formula C13H19BrF2N2O2S and a molecular weight of 385.27 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID107257553
Molecular FormulaC13H19BrF2N2O2S
Molecular Weight385.27 g/mol
Exact Mass384.03
IUPAC Nametert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(Br)s1
InChIInChI=1S/C13H19BrF2N2O2S/c1-12(2,3)20-11(19)18-8-13(15,16)7-17-6-9-4-5-10(14)21-9/h4-5,17H,6-8H2,1-3H3,(H,18,19)
InChIKeyJGVRXXWAQRLJMU-UHFFFAOYSA-N
XLogP3.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 53.76
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-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 107257553) is tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(Br)s1.
What is the InChIKey of tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is JGVRXXWAQRLJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrF2N2O2S/c1-12(2,3)20-11(19)18-8-13(15,16)7-17-6-9-4-5-10(14)21-9/h4-5,17H,6-8H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 385.27 g/mol, XLogP of 3.76, 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-[(5-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).