3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile

C11H11FN2O — CID 131623917

IUPAC3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile
SMILESC=CC[C@H](N)c1ccc(F)c(C#N)c1O
InChIInChI=1S/C11H11FN2O/c1-2-3-10(14)7-4-5-9(12)8(6-13)11(7)15/h2,4-5,10,15H,1,3,14H2/t10-/m0/s1
InChIKeyMRPMYBYTQUPQIM-JTQLQIEISA-N
MW206.22 g/mol
LogP1.98
Rot. Bonds3

About 3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile

3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile (PubChem CID 131623917) has the molecular formula C11H11FN2O and a molecular weight of 206.22 g/mol. Its IUPAC name is 3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile
PubChem CID131623917
Molecular FormulaC11H11FN2O
Molecular Weight206.22 g/mol
Exact Mass206.09
IUPAC Name3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile
SMILESC=CC[C@H](N)c1ccc(F)c(C#N)c1O
InChIInChI=1S/C11H11FN2O/c1-2-3-10(14)7-4-5-9(12)8(6-13)11(7)15/h2,4-5,10,15H,1,3,14H2/t10-/m0/s1
InChIKeyMRPMYBYTQUPQIM-JTQLQIEISA-N
XLogP1.98
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride
CID 171256065
3-[(1R)-1-aminopropyl]-6-fluoro-2-hydroxybenzonitrile
CID 55275570
6-[(1R)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 131211532
3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile
CID 131525644
6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 130806138
3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257755
2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
CID 171198918
4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol
CID 130649274
4-[(1R)-1-aminobut-3-enyl]-3-fluorophenol
CID 55292217
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol
CID 131143638
3,6-difluoro-2-hydroxybenzonitrile
CID 45083150
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile (CID 131623917) is 3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile is C=CC[C@H](N)c1ccc(F)c(C#N)c1O.
What is the InChIKey of 3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile?
The InChIKey is MRPMYBYTQUPQIM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11FN2O/c1-2-3-10(14)7-4-5-9(12)8(6-13)11(7)15/h2,4-5,10,15H,1,3,14H2/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile?
3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile has a molecular weight of 206.22 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 131623917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).