tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate

C18H28BrFN2O2S — CID 172563119

IUPACtert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
SMILESC=CCC(c1scc(Br)c1F)N(CCC)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H28BrFN2O2S/c1-6-8-14(16-15(20)13(19)12-25-16)22(10-7-2)11-9-21-17(23)24-18(3,4)5/h6,12,14H,1,7-11H2,2-5H3,(H,21,23)
InChIKeyFPHZWMSWNPMOHC-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.50
Rot. Bonds9

About tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate

tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate (PubChem CID 172563119) has the molecular formula C18H28BrFN2O2S and a molecular weight of 435.40 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
PubChem CID172563119
Molecular FormulaC18H28BrFN2O2S
Molecular Weight435.40 g/mol
Exact Mass434.10
IUPAC Nametert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
SMILESC=CCC(c1scc(Br)c1F)N(CCC)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H28BrFN2O2S/c1-6-8-14(16-15(20)13(19)12-25-16)22(10-7-2)11-9-21-17(23)24-18(3,4)5/h6,12,14H,1,7-11H2,2-5H3,(H,21,23)
InChIKeyFPHZWMSWNPMOHC-UHFFFAOYSA-N
XLogP5.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate
CID 169245564
tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate
CID 172563113
tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
CID 172563140
tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)cyclobutyl]-propylamino]ethyl]carbamate
CID 179064162
tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)cyclobutyl]-cyclopropylamino]ethyl]carbamate
CID 179064498
tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate
CID 129460202
tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate
CID 129460531
tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate
CID 107257342
tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257397
tert-butyl N-[3-[(4-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257438
tert-butyl N-[3-[(3-bromothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257484
tert-butyl N-[3-[1-(5-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate
CID 107257556

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate (CID 172563119) is tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate is C=CCC(c1scc(Br)c1F)N(CCC)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate?
The InChIKey is FPHZWMSWNPMOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrFN2O2S/c1-6-8-14(16-15(20)13(19)12-25-16)22(10-7-2)11-9-21-17(23)24-18(3,4)5/h6,12,14H,1,7-11H2,2-5H3,(H,21,23).
What are the key properties of tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate?
tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate has a molecular weight of 435.40 g/mol, XLogP of 5.50, 9 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)but-3-enyl-propylamino]ethyl]carbamate is sourced from PubChem (CID 172563119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).