(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine

C16H20FNO — CID 114735292

IUPAC(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine
SMILESCC(C)CNCC/C=C/c1cc2cccc(F)c2o1
InChIInChI=1S/C16H20FNO/c1-12(2)11-18-9-4-3-7-14-10-13-6-5-8-15(17)16(13)19-14/h3,5-8,10,12,18H,4,9,11H2,1-2H3/b7-3+
InChIKeyUHSLJWWJJXCCPG-XVNBXDOJSA-N
MW261.34 g/mol
LogP4.22
Rot. Bonds6

About (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine

(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine (PubChem CID 114735292) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine
PubChem CID114735292
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine
SMILESCC(C)CNCC/C=C/c1cc2cccc(F)c2o1
InChIInChI=1S/C16H20FNO/c1-12(2)11-18-9-4-3-7-14-10-13-6-5-8-15(17)16(13)19-14/h3,5-8,10,12,18H,4,9,11H2,1-2H3/b7-3+
InChIKeyUHSLJWWJJXCCPG-XVNBXDOJSA-N
XLogP4.22
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-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 (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine?
The IUPAC name of (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine (CID 114735292) is (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine is CC(C)CNCC/C=C/c1cc2cccc(F)c2o1.
What is the InChIKey of (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine?
The InChIKey is UHSLJWWJJXCCPG-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H20FNO/c1-12(2)11-18-9-4-3-7-14-10-13-6-5-8-15(17)16(13)19-14/h3,5-8,10,12,18H,4,9,11H2,1-2H3/b7-3+.
What are the key properties of (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine?
(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine has a molecular weight of 261.34 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine is sourced from PubChem (CID 114735292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).