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

C13H19BrF2N2O2S — CID 107257496

IUPACtert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1csc(Br)c1
InChIInChI=1S/C13H19BrF2N2O2S/c1-12(2,3)20-11(19)18-8-13(15,16)7-17-5-9-4-10(14)21-6-9/h4,6,17H,5,7-8H2,1-3H3,(H,18,19)
InChIKeyANYUSEXCEQEOQO-UHFFFAOYSA-N
MW385.27 g/mol
LogP3.76
Rot. Bonds6

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

tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107257496) has the molecular formula C13H19BrF2N2O2S and a molecular weight of 385.27 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID107257496
Molecular FormulaC13H19BrF2N2O2S
Molecular Weight385.27 g/mol
Exact Mass384.03
IUPAC Nametert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1csc(Br)c1
InChIInChI=1S/C13H19BrF2N2O2S/c1-12(2,3)20-11(19)18-8-13(15,16)7-17-5-9-4-10(14)21-6-9/h4,6,17H,5,7-8H2,1-3H3,(H,18,19)
InChIKeyANYUSEXCEQEOQO-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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Related Compounds

2,2,2-trifluoroethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61481598
tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate
CID 104954063
N-[(2-bromothiophen-3-yl)methyl]-2,2-difluoropropanamide
CID 131165640
N-[(5-bromothiophen-3-yl)methyl]-2,2-difluoropropanamide
CID 131182334
tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate
CID 24229570
tert-butyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 63789229
tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]propyl]carbamate
CID 103647190
tert-butyl N-[(5-bromothiophen-3-yl)methyl]carbamate
CID 105526956
tert-butyl N-[3-[(5-bromothiophen-3-yl)methyl-methylamino]-3-oxopropyl]carbamate
CID 60580125
Tert-butyl 4-[(5-bromothiophen-3-yl)methyl]-1,4-diazepane-1-carboxylate
CID 78903623
tert-butyl N-[3-(thiophen-3-ylmethylamino)propyl]carbamate
CID 78943325
tert-butyl N-[4-amino-3-[(5-bromothiophen-3-yl)methyl-methylamino]butyl]carbamate
CID 102729812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 107257496) is tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1csc(Br)c1.
What is the InChIKey of tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is ANYUSEXCEQEOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrF2N2O2S/c1-12(2,3)20-11(19)18-8-13(15,16)7-17-5-9-4-10(14)21-6-9/h4,6,17H,5,7-8H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-[(5-bromothiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(5-bromothiophen-3-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-3-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).