3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride

C11H12ClFN2O — CID 171257755

IUPAC3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
SMILESC=CC[C@@H](N)c1cc(C#N)cc(F)c1O.Cl
InChIInChI=1S/C11H11FN2O.ClH/c1-2-3-10(14)8-4-7(6-13)5-9(12)11(8)15;/h2,4-5,10,15H,1,3,14H2;1H/t10-;/m1./s1
InChIKeyAYZIWMLBTORAOK-HNCPQSOCSA-N
MW242.68 g/mol
LogP2.40
Rot. Bonds3

About 3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride

3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride (PubChem CID 171257755) has the molecular formula C11H12ClFN2O and a molecular weight of 242.68 g/mol. Its IUPAC name is 3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
PubChem CID171257755
Molecular FormulaC11H12ClFN2O
Molecular Weight242.68 g/mol
Exact Mass242.06
IUPAC Name3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
SMILESC=CC[C@@H](N)c1cc(C#N)cc(F)c1O.Cl
InChIInChI=1S/C11H11FN2O.ClH/c1-2-3-10(14)8-4-7(6-13)5-9(12)11(8)15;/h2,4-5,10,15H,1,3,14H2;1H/t10-;/m1./s1
InChIKeyAYZIWMLBTORAOK-HNCPQSOCSA-N
XLogP2.40
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 52.40
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-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile
CID 171254437
3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257777
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-4-hydroxybenzonitrile
CID 55274982
3-[(1S)-1-aminobutyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171254427
3-[(1R)-1-aminobutyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257770
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol
CID 131143638
methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate
CID 171254403
3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile
CID 131623917
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171254684
2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
CID 171198918
3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257762
3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254455

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride (CID 171257755) is 3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride is C=CC[C@@H](N)c1cc(C#N)cc(F)c1O.Cl.
What is the InChIKey of 3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride?
The InChIKey is AYZIWMLBTORAOK-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H11FN2O.ClH/c1-2-3-10(14)8-4-7(6-13)5-9(12)11(8)15;/h2,4-5,10,15H,1,3,14H2;1H/t10-;/m1./s1.
What are the key properties of 3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride?
3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride has a molecular weight of 242.68 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 171257755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).