tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate

C17H23BrF4N2O2S — CID 172563113

IUPACtert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C1CC1)C(CC(F)(F)F)c1scc(Br)c1F
InChIInChI=1S/C17H23BrF4N2O2S/c1-16(2,3)26-15(25)23-6-7-24(10-4-5-10)12(8-17(20,21)22)14-13(19)11(18)9-27-14/h9-10,12H,4-8H2,1-3H3,(H,23,25)
InChIKeyXROQZBJOMHQYAD-UHFFFAOYSA-N
MW475.35 g/mol
LogP5.63
Rot. Bonds7

About tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate

tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate (PubChem CID 172563113) has the molecular formula C17H23BrF4N2O2S and a molecular weight of 475.35 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate
PubChem CID172563113
Molecular FormulaC17H23BrF4N2O2S
Molecular Weight475.35 g/mol
Exact Mass474.06
IUPAC Nametert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C1CC1)C(CC(F)(F)F)c1scc(Br)c1F
InChIInChI=1S/C17H23BrF4N2O2S/c1-16(2,3)26-15(25)23-6-7-24(10-4-5-10)12(8-17(20,21)22)14-13(19)11(18)9-27-14/h9-10,12H,4-8H2,1-3H3,(H,23,25)
InChIKeyXROQZBJOMHQYAD-UHFFFAOYSA-N
XLogP5.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate (CID 172563113) is tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(C1CC1)C(CC(F)(F)F)c1scc(Br)c1F.
What is the InChIKey of tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate?
The InChIKey is XROQZBJOMHQYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF4N2O2S/c1-16(2,3)26-15(25)23-6-7-24(10-4-5-10)12(8-17(20,21)22)14-13(19)11(18)9-27-14/h9-10,12H,4-8H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate?
tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate has a molecular weight of 475.35 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate is sourced from PubChem (CID 172563113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).