2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride

C10H13ClFNO — CID 171198918

IUPAC2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
SMILESC=CC[C@@H](N)c1cccc(F)c1O.Cl
InChIInChI=1S/C10H12FNO.ClH/c1-2-4-9(12)7-5-3-6-8(11)10(7)13;/h2-3,5-6,9,13H,1,4,12H2;1H/t9-;/m1./s1
InChIKeySDDAAMGDIXULRY-SBSPUUFOSA-N
MW217.67 g/mol
LogP2.53
Rot. Bonds3

About 2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride

2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride (PubChem CID 171198918) has the molecular formula C10H13ClFNO and a molecular weight of 217.67 g/mol. Its IUPAC name is 2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
PubChem CID171198918
Molecular FormulaC10H13ClFNO
Molecular Weight217.67 g/mol
Exact Mass217.07
IUPAC Name2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
SMILESC=CC[C@@H](N)c1cccc(F)c1O.Cl
InChIInChI=1S/C10H12FNO.ClH/c1-2-4-9(12)7-5-3-6-8(11)10(7)13;/h2-3,5-6,9,13H,1,4,12H2;1H/t9-;/m1./s1
InChIKeySDDAAMGDIXULRY-SBSPUUFOSA-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]-6-fluorophenol;hydrochloride
CID 171198936
2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride
CID 171218427
(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine
CID 131079548
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
CID 171211419
2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride
CID 171253865
6-[(1R)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 131211532
6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 130806138
2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256884
(1R)-1-(3-bromo-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171203684
(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171228893
2-(1-amino-2-cyclopropylethyl)-6-fluorophenol
CID 55268848

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride (CID 171198918) is 2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride is C=CC[C@@H](N)c1cccc(F)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride?
The InChIKey is SDDAAMGDIXULRY-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H12FNO.ClH/c1-2-4-9(12)7-5-3-6-8(11)10(7)13;/h2-3,5-6,9,13H,1,4,12H2;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride?
2-[(1R)-1-aminobut-3-enyl]-6-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-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride is sourced from PubChem (CID 171198918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).