tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate

C15H21ClF2N2O2S — CID 107257419

IUPACtert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNC1CCc2sc(Cl)cc21
InChIInChI=1S/C15H21ClF2N2O2S/c1-14(2,3)22-13(21)20-8-15(17,18)7-19-10-4-5-11-9(10)6-12(16)23-11/h6,10,19H,4-5,7-8H2,1-3H3,(H,20,21)
InChIKeyYBVJLGIEAOCNTH-UHFFFAOYSA-N
MW366.86 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate (PubChem CID 107257419) has the molecular formula C15H21ClF2N2O2S and a molecular weight of 366.86 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate
PubChem CID107257419
Molecular FormulaC15H21ClF2N2O2S
Molecular Weight366.86 g/mol
Exact Mass366.10
IUPAC Nametert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNC1CCc2sc(Cl)cc21
InChIInChI=1S/C15H21ClF2N2O2S/c1-14(2,3)22-13(21)20-8-15(17,18)7-19-10-4-5-11-9(10)6-12(16)23-11/h6,10,19H,4-5,7-8H2,1-3H3,(H,20,21)
InChIKeyYBVJLGIEAOCNTH-UHFFFAOYSA-N
XLogP4.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.86
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate with MolForge

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Related Compounds

2-chloro-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251487
2-chloro-N-(3,3,3-trifluoropropyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252705
2-chloro-N-(4,4,4-trifluorobutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 104860342
tert-butyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 104954032
tert-butyl N-[3-[1-(5-chlorothiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate
CID 105557066
tert-butyl N-[3-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate
CID 105557067
tert-butyl N-[3-[(4-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107166874
tert-butyl N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2,2-difluoropropyl]carbamate
CID 107257493
tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate
CID 107257495
2-chloro-N-(4,4,4-trifluorobutyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 113326935
2-chloro-N-(2,2-difluoroethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 115405857
2-chloro-N-(5,5,5-trifluoropentyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 115517160

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate (CID 107257419) is tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNC1CCc2sc(Cl)cc21.
What is the InChIKey of tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate?
The InChIKey is YBVJLGIEAOCNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF2N2O2S/c1-14(2,3)22-13(21)20-8-15(17,18)7-19-10-4-5-11-9(10)6-12(16)23-11/h6,10,19H,4-5,7-8H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate has a molecular weight of 366.86 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).