2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride

C10H13ClFNO — CID 162344629

IUPAC2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
SMILESC=CCC(N)c1cc(F)ccc1O.Cl
InChIInChI=1S/C10H12FNO.ClH/c1-2-3-9(12)8-6-7(11)4-5-10(8)13;/h2,4-6,9,13H,1,3,12H2;1H
InChIKeyROURAULNPHIRBK-UHFFFAOYSA-N
MW217.67 g/mol
LogP2.53
Rot. Bonds3

About 2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride

2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride (PubChem CID 162344629) has the molecular formula C10H13ClFNO and a molecular weight of 217.67 g/mol. Its IUPAC name is 2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
PubChem CID162344629
Molecular FormulaC10H13ClFNO
Molecular Weight217.67 g/mol
Exact Mass217.07
IUPAC Name2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
SMILESC=CCC(N)c1cc(F)ccc1O.Cl
InChIInChI=1S/C10H12FNO.ClH/c1-2-3-9(12)8-6-7(11)4-5-10(8)13;/h2,4-6,9,13H,1,3,12H2;1H
InChIKeyROURAULNPHIRBK-UHFFFAOYSA-N
XLogP2.53
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.67
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[(1R)-1-aminopent-4-enyl]-4-fluorophenol
CID 171198968
2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride
CID 171202308
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride
CID 171218552
2-[(1R)-1-amino-3,3-difluoropropyl]-4-fluorophenol;hydrochloride
CID 171313455
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine
CID 95009988
2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210124
2-[(1S)-1-aminobutyl]-4-fluorophenol;hydrochloride
CID 162344095
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
CID 162344213
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171209037
2-[(1R)-1-aminohexyl]-4-fluorophenol;hydrochloride
CID 171198955
4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol
CID 130649274

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride?
The IUPAC name of 2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride (CID 162344629) is 2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride.
What is the SMILES notation for 2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride?
The canonical SMILES for 2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride is C=CCC(N)c1cc(F)ccc1O.Cl.
What is the InChIKey of 2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride?
The InChIKey is ROURAULNPHIRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO.ClH/c1-2-3-9(12)8-6-7(11)4-5-10(8)13;/h2,4-6,9,13H,1,3,12H2;1H.
What are the key properties of 2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride?
2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride has a molecular weight of 217.67 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride is sourced from PubChem (CID 162344629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).