tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate

C13H20F2N2O2S — CID 104954063

IUPACtert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccsc1
InChIInChI=1S/C13H20F2N2O2S/c1-12(2,3)19-11(18)17-9-13(14,15)8-16-6-10-4-5-20-7-10/h4-5,7,16H,6,8-9H2,1-3H3,(H,17,18)
InChIKeyHUZFIJWZKNZPTL-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.00
Rot. Bonds6

About tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate

tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate (PubChem CID 104954063) has the molecular formula C13H20F2N2O2S and a molecular weight of 306.38 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate
PubChem CID104954063
Molecular FormulaC13H20F2N2O2S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Nametert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccsc1
InChIInChI=1S/C13H20F2N2O2S/c1-12(2,3)19-11(18)17-9-13(14,15)8-16-6-10-4-5-20-7-10/h4-5,7,16H,6,8-9H2,1-3H3,(H,17,18)
InChIKeyHUZFIJWZKNZPTL-UHFFFAOYSA-N
XLogP3.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate (CID 104954063) is tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1ccsc1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate?
The InChIKey is HUZFIJWZKNZPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O2S/c1-12(2,3)19-11(18)17-9-13(14,15)8-16-6-10-4-5-20-7-10/h4-5,7,16H,6,8-9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate has a molecular weight of 306.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-3-(thiophen-3-ylmethylamino)propyl]carbamate is sourced from PubChem (CID 104954063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).