tert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate

C16H26F2N2O2S — CID 107257493

IUPACtert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate
SMILESCc1cc(C(C)NCC(F)(F)CNC(=O)OC(C)(C)C)c(C)s1
InChIInChI=1S/C16H26F2N2O2S/c1-10-7-13(12(3)23-10)11(2)19-8-16(17,18)9-20-14(21)22-15(4,5)6/h7,11,19H,8-9H2,1-6H3,(H,20,21)
InChIKeyVEOSZEGRAWQLBW-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.18
Rot. Bonds6

About tert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107257493) has the molecular formula C16H26F2N2O2S and a molecular weight of 348.46 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate
PubChem CID107257493
Molecular FormulaC16H26F2N2O2S
Molecular Weight348.46 g/mol
Exact Mass348.17
IUPAC Nametert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate
SMILESCc1cc(C(C)NCC(F)(F)CNC(=O)OC(C)(C)C)c(C)s1
InChIInChI=1S/C16H26F2N2O2S/c1-10-7-13(12(3)23-10)11(2)19-8-16(17,18)9-20-14(21)22-15(4,5)6/h7,11,19H,8-9H2,1-6H3,(H,20,21)
InChIKeyVEOSZEGRAWQLBW-UHFFFAOYSA-N
XLogP4.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.18
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-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate (CID 107257493) is tert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate is Cc1cc(C(C)NCC(F)(F)CNC(=O)OC(C)(C)C)c(C)s1.
What is the InChIKey of tert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is VEOSZEGRAWQLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N2O2S/c1-10-7-13(12(3)23-10)11(2)19-8-16(17,18)9-20-14(21)22-15(4,5)6/h7,11,19H,8-9H2,1-6H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 348.46 g/mol, XLogP of 4.18, 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-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).