1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine

C11H15BrFNS — CID 172563139

IUPAC1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1scc(Br)c1F
InChIInChI=1S/C11H15BrFNS/c1-3-5-9(14-6-4-2)11-10(13)8(12)7-15-11/h3,7,9,14H,1,4-6H2,2H3
InChIKeyVOAVMMCBFJQUNW-UHFFFAOYSA-N
MW292.22 g/mol
LogP4.27
Rot. Bonds6

About 1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine

1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine (PubChem CID 172563139) has the molecular formula C11H15BrFNS and a molecular weight of 292.22 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine
PubChem CID172563139
Molecular FormulaC11H15BrFNS
Molecular Weight292.22 g/mol
Exact Mass291.01
IUPAC Name1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1scc(Br)c1F
InChIInChI=1S/C11H15BrFNS/c1-3-5-9(14-6-4-2)11-10(13)8(12)7-15-11/h3,7,9,14H,1,4-6H2,2H3
InChIKeyVOAVMMCBFJQUNW-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine (CID 172563139) is 1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine is C=CCC(NCCC)c1scc(Br)c1F.
What is the InChIKey of 1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine?
The InChIKey is VOAVMMCBFJQUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNS/c1-3-5-9(14-6-4-2)11-10(13)8(12)7-15-11/h3,7,9,14H,1,4-6H2,2H3.
What are the key properties of 1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine?
1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine has a molecular weight of 292.22 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 172563139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).