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

C13H19ClF2N2O2S — CID 104954032

IUPACtert-butyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(Cl)s1
InChIInChI=1S/C13H19ClF2N2O2S/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)
InChIKeyAUWMLWZRIAQTBP-UHFFFAOYSA-N
MW340.82 g/mol
LogP3.65
Rot. Bonds6

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

tert-butyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 104954032) has the molecular formula C13H19ClF2N2O2S and a molecular weight of 340.82 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID104954032
Molecular FormulaC13H19ClF2N2O2S
Molecular Weight340.82 g/mol
Exact Mass340.08
IUPAC Nametert-butyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(Cl)s1
InChIInChI=1S/C13H19ClF2N2O2S/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)
InChIKeyAUWMLWZRIAQTBP-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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Related Compounds

tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]carbamate
CID 47451773
tert-butyl N-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]carbamate
CID 47451942
2,2,2-trifluoroethyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]carbamate
CID 53528665
2,2,2-trifluoroethyl N-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]carbamate
CID 53559519
2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]carbamate
CID 61898009
N-[(5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroacetamide
CID 62727851
2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylcarbamate
CID 63373742
2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-ethylcarbamate
CID 65173632
2,2,2-trifluoroethyl N-[(5-chlorothiophen-2-yl)methyl]-N-methylcarbamate
CID 65173682
2,2,2-trifluoroethyl N-[1-(5-chlorothiophen-2-yl)ethyl]carbamate
CID 65173867
1-[(5-Chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 87007602
2,2,2-trifluoroethyl N-[2-(5-chlorothiophen-2-yl)ethyl]carbamate
CID 103622582

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 104954032) is tert-butyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(Cl)s1.
What is the InChIKey of tert-butyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is AUWMLWZRIAQTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF2N2O2S/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-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(5-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-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 104954032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).