3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine

C18H16FNS — CID 57262111

IUPAC3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine
SMILESC=C(CC(N)c1ccccc1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C18H16FNS/c1-12(9-16(20)13-5-3-2-4-6-13)18-11-14-10-15(19)7-8-17(14)21-18/h2-8,10-11,16H,1,9,20H2
InChIKeyXZBDEODKALTYHS-UHFFFAOYSA-N
MW297.40 g/mol
LogP5.14
Rot. Bonds4

About 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine

3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine (PubChem CID 57262111) has the molecular formula C18H16FNS and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine.

Molecular Properties

Compound Name3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine
PubChem CID57262111
Molecular FormulaC18H16FNS
Molecular Weight297.40 g/mol
Exact Mass297.10
IUPAC Name3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine
SMILESC=C(CC(N)c1ccccc1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C18H16FNS/c1-12(9-16(20)13-5-3-2-4-6-13)18-11-14-10-15(19)7-8-17(14)21-18/h2-8,10-11,16H,1,9,20H2
InChIKeyXZBDEODKALTYHS-UHFFFAOYSA-N
XLogP5.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine?
The IUPAC name of 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine (CID 57262111) is 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine.
What is the SMILES notation for 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine?
The canonical SMILES for 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine is C=C(CC(N)c1ccccc1)c1cc2cc(F)ccc2s1.
What is the InChIKey of 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine?
The InChIKey is XZBDEODKALTYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNS/c1-12(9-16(20)13-5-3-2-4-6-13)18-11-14-10-15(19)7-8-17(14)21-18/h2-8,10-11,16H,1,9,20H2.
What are the key properties of 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine?
3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine has a molecular weight of 297.40 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1-benzothiophen-2-yl)-1-phenylbut-3-en-1-amine is sourced from PubChem (CID 57262111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).