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

C13H19ClF2N2O2S — CID 107166874

IUPACtert-butyl N-[3-[(4-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1cc(Cl)cs1
InChIInChI=1S/C13H19ClF2N2O2S/c1-12(2,3)20-11(19)18-8-13(15,16)7-17-5-10-4-9(14)6-21-10/h4,6,17H,5,7-8H2,1-3H3,(H,18,19)
InChIKeyWMAUTQOYWSPZMX-UHFFFAOYSA-N
MW340.82 g/mol
LogP3.65
Rot. Bonds6

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

tert-butyl N-[3-[(4-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107166874) has the molecular formula C13H19ClF2N2O2S and a molecular weight of 340.82 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID107166874
Molecular FormulaC13H19ClF2N2O2S
Molecular Weight340.82 g/mol
Exact Mass340.08
IUPAC Nametert-butyl N-[3-[(4-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1cc(Cl)cs1
InChIInChI=1S/C13H19ClF2N2O2S/c1-12(2,3)20-11(19)18-8-13(15,16)7-17-5-10-4-9(14)6-21-10/h4,6,17H,5,7-8H2,1-3H3,(H,18,19)
InChIKeyWMAUTQOYWSPZMX-UHFFFAOYSA-N
XLogP3.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.82
LogP ≤ 53.65
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-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 107166874) is tert-butyl N-[3-[(4-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1cc(Cl)cs1.
What is the InChIKey of tert-butyl N-[3-[(4-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is WMAUTQOYWSPZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF2N2O2S/c1-12(2,3)20-11(19)18-8-13(15,16)7-17-5-10-4-9(14)6-21-10/h4,6,17H,5,7-8H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-[(4-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(4-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 340.82 g/mol, XLogP of 3.65, 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-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107166874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).