2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride

C9H12ClF2NO — CID 171253539

IUPAC2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc(F)c(O)c1[C@@H](N)CF.Cl
InChIInChI=1S/C9H11F2NO.ClH/c1-5-2-3-6(11)9(13)8(5)7(12)4-10;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m0./s1
InChIKeyXTLVEVBMIQYDRZ-FJXQXJEOSA-N
MW223.65 g/mol
LogP2.23
Rot. Bonds2

About 2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride

2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride (PubChem CID 171253539) has the molecular formula C9H12ClF2NO and a molecular weight of 223.65 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
PubChem CID171253539
Molecular FormulaC9H12ClF2NO
Molecular Weight223.65 g/mol
Exact Mass223.06
IUPAC Name2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc(F)c(O)c1[C@@H](N)CF.Cl
InChIInChI=1S/C9H11F2NO.ClH/c1-5-2-3-6(11)9(13)8(5)7(12)4-10;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m0./s1
InChIKeyXTLVEVBMIQYDRZ-FJXQXJEOSA-N
XLogP2.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.65
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride 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

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-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256884
2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253554
2-[(1R)-1-amino-2,2-difluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253538
2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-3-methylphenol
CID 130692924
2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259092
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253555
(2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile
CID 130673937
2-[(1S,2R)-1-amino-2-hydroxypropyl]-6-fluoro-3-methylphenol
CID 130655554
2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257321
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride
CID 171256907

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride (CID 171253539) is 2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride is Cc1ccc(F)c(O)c1[C@@H](N)CF.Cl.
What is the InChIKey of 2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride?
The InChIKey is XTLVEVBMIQYDRZ-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H11F2NO.ClH/c1-5-2-3-6(11)9(13)8(5)7(12)4-10;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m0./s1.
What are the key properties of 2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride?
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride has a molecular weight of 223.65 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride is sourced from PubChem (CID 171253539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).