3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile

C12H13FN2O — CID 171254437

IUPAC3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile
SMILESC=CCC[C@H](N)c1cc(C#N)cc(F)c1O
InChIInChI=1S/C12H13FN2O/c1-2-3-4-11(15)9-5-8(7-14)6-10(13)12(9)16/h2,5-6,11,16H,1,3-4,15H2/t11-/m0/s1
InChIKeySDRLHXUVUZHTLH-NSHDSACASA-N
MW220.25 g/mol
LogP2.37
Rot. Bonds4

About 3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile

3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile (PubChem CID 171254437) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile
PubChem CID171254437
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile
SMILESC=CCC[C@H](N)c1cc(C#N)cc(F)c1O
InChIInChI=1S/C12H13FN2O/c1-2-3-4-11(15)9-5-8(7-14)6-10(13)12(9)16/h2,5-6,11,16H,1,3-4,15H2/t11-/m0/s1
InChIKeySDRLHXUVUZHTLH-NSHDSACASA-N
XLogP2.37
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.37
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'}

Analyze 3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257755
3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257777
3-[(1S)-1-aminobutyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171254427
3-[(1R)-1-aminobutyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257770
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-4-hydroxybenzonitrile
CID 55274982
3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
CID 171255839
2-[(1R)-1-aminopent-4-enyl]-6-fluorophenol;hydrochloride
CID 171198936
2-amino-6-[(1R)-1-aminopent-4-enyl]-4-fluorophenol
CID 171257284
methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate
CID 171254403
2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171257033
2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride
CID 171217191
1-(5-bromo-2-fluorophenyl)pent-4-en-1-amine
CID 114894567

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile?
The IUPAC name of 3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile (CID 171254437) is 3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile is C=CCC[C@H](N)c1cc(C#N)cc(F)c1O.
What is the InChIKey of 3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile?
The InChIKey is SDRLHXUVUZHTLH-NSHDSACASA-N. The full InChI is InChI=1S/C12H13FN2O/c1-2-3-4-11(15)9-5-8(7-14)6-10(13)12(9)16/h2,5-6,11,16H,1,3-4,15H2/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile?
3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile has a molecular weight of 220.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile is sourced from PubChem (CID 171254437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).