6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol

C12H16FNO — CID 131256771

IUPAC6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol
SMILESC=C(C)C[C@H](N)c1ccc(C)c(F)c1O
InChIInChI=1S/C12H16FNO/c1-7(2)6-10(14)9-5-4-8(3)11(13)12(9)15/h4-5,10,15H,1,6,14H2,2-3H3/t10-/m0/s1
InChIKeyRFJZWYCIQOBLOS-JTQLQIEISA-N
MW209.26 g/mol
LogP2.81
Rot. Bonds3

About 6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol

6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol (PubChem CID 131256771) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol.

Molecular Properties

Compound Name6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol
PubChem CID131256771
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol
SMILESC=C(C)C[C@H](N)c1ccc(C)c(F)c1O
InChIInChI=1S/C12H16FNO/c1-7(2)6-10(14)9-5-4-8(3)11(13)12(9)15/h4-5,10,15H,1,6,14H2,2-3H3/t10-/m0/s1
InChIKeyRFJZWYCIQOBLOS-JTQLQIEISA-N
XLogP2.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.81
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-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-3-fluorophenol;hydrochloride
CID 171254074
(3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile
CID 130665481
6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253422
2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol
CID 171253945
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine
CID 105004259
1-(3-bromo-2-fluorophenyl)-3-methylbut-3-en-1-amine
CID 107953308
6-(1-aminopropan-2-yl)-2-fluoro-3-methylphenol
CID 117279608
4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride
CID 171205077
(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171223401
2-fluoro-6-(1-hydroxyethyl)-3-methylphenol
CID 117276805
(1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225298
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171226961

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol?
The IUPAC name of 6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol (CID 131256771) is 6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol.
What is the SMILES notation for 6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol?
The canonical SMILES for 6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol is C=C(C)C[C@H](N)c1ccc(C)c(F)c1O.
What is the InChIKey of 6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol?
The InChIKey is RFJZWYCIQOBLOS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16FNO/c1-7(2)6-10(14)9-5-4-8(3)11(13)12(9)15/h4-5,10,15H,1,6,14H2,2-3H3/t10-/m0/s1.
What are the key properties of 6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol?
6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol has a molecular weight of 209.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol is sourced from PubChem (CID 131256771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).