3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile

C6H7FN2O — CID 59048721

IUPAC3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile
SMILESN#CC=CNC=CC(O)F
InChIInChI=1S/C6H7FN2O/c7-6(10)2-5-9-4-1-3-8/h1-2,4-6,9-10H
InChIKeyAYZHSBVHVMUBIV-UHFFFAOYSA-N
MW142.13 g/mol
LogP0.41
Rot. Bonds3

About 3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile

3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile (PubChem CID 59048721) has the molecular formula C6H7FN2O and a molecular weight of 142.13 g/mol. Its IUPAC name is 3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile
PubChem CID59048721
Molecular FormulaC6H7FN2O
Molecular Weight142.13 g/mol
Exact Mass142.05
IUPAC Name3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile
SMILESN#CC=CNC=CC(O)F
InChIInChI=1S/C6H7FN2O/c7-6(10)2-5-9-4-1-3-8/h1-2,4-6,9-10H
InChIKeyAYZHSBVHVMUBIV-UHFFFAOYSA-N
XLogP0.41
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.13
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile?
The IUPAC name of 3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile (CID 59048721) is 3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile.
What is the SMILES notation for 3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile?
The canonical SMILES for 3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile is N#CC=CNC=CC(O)F.
What is the InChIKey of 3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile?
The InChIKey is AYZHSBVHVMUBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2O/c7-6(10)2-5-9-4-1-3-8/h1-2,4-6,9-10H.
What are the key properties of 3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile?
3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile has a molecular weight of 142.13 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-3-hydroxyprop-1-enyl)amino]prop-2-enenitrile is sourced from PubChem (CID 59048721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).