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

C11H15ClFNO — CID 171256884

IUPAC2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESC=CC[C@@H](N)c1c(C)ccc(F)c1O.Cl
InChIInChI=1S/C11H14FNO.ClH/c1-3-4-9(13)10-7(2)5-6-8(12)11(10)14;/h3,5-6,9,14H,1,4,13H2,2H3;1H/t9-;/m1./s1
InChIKeyVESRISWCRGUVES-SBSPUUFOSA-N
MW231.70 g/mol
LogP2.84
Rot. Bonds3

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

2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride (PubChem CID 171256884) has the molecular formula C11H15ClFNO and a molecular weight of 231.70 g/mol. Its IUPAC name is 2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride
PubChem CID171256884
Molecular FormulaC11H15ClFNO
Molecular Weight231.70 g/mol
Exact Mass231.08
IUPAC Name2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESC=CC[C@@H](N)c1c(C)ccc(F)c1O.Cl
InChIInChI=1S/C11H14FNO.ClH/c1-3-4-9(13)10-7(2)5-6-8(12)11(10)14;/h3,5-6,9,14H,1,4,13H2,2H3;1H/t9-;/m1./s1
InChIKeyVESRISWCRGUVES-SBSPUUFOSA-N
XLogP2.84
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.84
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-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253539
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902
2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253553
2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253554
2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-3-methylphenol
CID 130692924
2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol
CID 55269488
2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252956
2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
CID 171198918
2-[(1R)-1-amino-2,2-difluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253538
(1R)-1-(2,3,6-trifluorophenyl)but-3-en-1-amine
CID 130663847
6-[(1R)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 131211532
6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 130806138

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride (CID 171256884) is 2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride is C=CC[C@@H](N)c1c(C)ccc(F)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride?
The InChIKey is VESRISWCRGUVES-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H14FNO.ClH/c1-3-4-9(13)10-7(2)5-6-8(12)11(10)14;/h3,5-6,9,14H,1,4,13H2,2H3;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride?
2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride has a molecular weight of 231.70 g/mol, XLogP of 2.84, 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-fluoro-3-methylphenol;hydrochloride is sourced from PubChem (CID 171256884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).