3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol

C13H18FNO — CID 4711952

IUPAC3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol
SMILESC=CCC(NCCCO)c1ccccc1F
InChIInChI=1S/C13H18FNO/c1-2-6-13(15-9-5-10-16)11-7-3-4-8-12(11)14/h2-4,7-8,13,15-16H,1,5-6,9-10H2
InChIKeyJSYGFHTXHDEIRW-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.41
Rot. Bonds7

About 3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol

3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol (PubChem CID 4711952) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol
PubChem CID4711952
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol
SMILESC=CCC(NCCCO)c1ccccc1F
InChIInChI=1S/C13H18FNO/c1-2-6-13(15-9-5-10-16)11-7-3-4-8-12(11)14/h2-4,7-8,13,15-16H,1,5-6,9-10H2
InChIKeyJSYGFHTXHDEIRW-UHFFFAOYSA-N
XLogP2.41
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol?
The IUPAC name of 3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol (CID 4711952) is 3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol.
What is the SMILES notation for 3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol?
The canonical SMILES for 3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol is C=CCC(NCCCO)c1ccccc1F.
What is the InChIKey of 3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol?
The InChIKey is JSYGFHTXHDEIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-2-6-13(15-9-5-10-16)11-7-3-4-8-12(11)14/h2-4,7-8,13,15-16H,1,5-6,9-10H2.
What are the key properties of 3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol?
3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol has a molecular weight of 223.29 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)but-3-enylamino]propan-1-ol is sourced from PubChem (CID 4711952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).