4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline

C14H13BrFNS — CID 4711999

IUPAC4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline
SMILESC=CCC(Nc1ccc(Br)cc1F)c1cccs1
InChIInChI=1S/C14H13BrFNS/c1-2-4-13(14-5-3-8-18-14)17-12-7-6-10(15)9-11(12)16/h2-3,5-9,13,17H,1,4H2
InChIKeyGUZCJDLSXACEPL-UHFFFAOYSA-N
MW326.23 g/mol
LogP5.38
Rot. Bonds5

About 4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline

4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline (PubChem CID 4711999) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline
PubChem CID4711999
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline
SMILESC=CCC(Nc1ccc(Br)cc1F)c1cccs1
InChIInChI=1S/C14H13BrFNS/c1-2-4-13(14-5-3-8-18-14)17-12-7-6-10(15)9-11(12)16/h2-3,5-9,13,17H,1,4H2
InChIKeyGUZCJDLSXACEPL-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.23
LogP ≤ 55.38
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 4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline?
The IUPAC name of 4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline (CID 4711999) is 4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline.
What is the SMILES notation for 4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline?
The canonical SMILES for 4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline is C=CCC(Nc1ccc(Br)cc1F)c1cccs1.
What is the InChIKey of 4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline?
The InChIKey is GUZCJDLSXACEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-2-4-13(14-5-3-8-18-14)17-12-7-6-10(15)9-11(12)16/h2-3,5-9,13,17H,1,4H2.
What are the key properties of 4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline?
4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline has a molecular weight of 326.23 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline is sourced from PubChem (CID 4711999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).