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

C9H11ClF3NO — CID 171253422

IUPAC6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc([C@@H](N)C(F)F)c(O)c1F.Cl
InChIInChI=1S/C9H10F3NO.ClH/c1-4-2-3-5(7(13)9(11)12)8(14)6(4)10;/h2-3,7,9,14H,13H2,1H3;1H/t7-;/m1./s1
InChIKeySQFKJRCFYVECOS-OGFXRTJISA-N
MW241.64 g/mol
LogP2.53
Rot. Bonds2

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

6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride (PubChem CID 171253422) has the molecular formula C9H11ClF3NO and a molecular weight of 241.64 g/mol. Its IUPAC name is 6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride.

Molecular Properties

Compound Name6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride
PubChem CID171253422
Molecular FormulaC9H11ClF3NO
Molecular Weight241.64 g/mol
Exact Mass241.05
IUPAC Name6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc([C@@H](N)C(F)F)c(O)c1F.Cl
InChIInChI=1S/C9H10F3NO.ClH/c1-4-2-3-5(7(13)9(11)12)8(14)6(4)10;/h2-3,7,9,14H,13H2,1H3;1H/t7-;/m1./s1
InChIKeySQFKJRCFYVECOS-OGFXRTJISA-N
XLogP2.53
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.64
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol
CID 130817233
6-[(1R)-1-amino-2,2-difluoroethyl]-3-chloro-2-fluorophenol
CID 130667212
6-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-2-fluorophenol
CID 131150588
2-amino-6-[(1S)-1-amino-2,2-difluoroethyl]-3-fluorophenol;hydrochloride
CID 171257382
2-fluoro-6-(1-hydroxyethyl)-3-methylphenol
CID 117276805
2-amino-6-[(1S)-1-amino-2,2-difluoroethyl]-3-fluorophenol
CID 131197380
6-(1-aminopropan-2-yl)-2-fluoro-3-methylphenol
CID 117279608
2-[(1R)-1-amino-2,2-difluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253538
2-[(1R)-1-amino-2,2-difluoroethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253959
6-[(S)-amino(cyclohexyl)methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253430
6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol
CID 131256771
6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-dichlorophenol;hydrochloride
CID 171257341

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride?
The IUPAC name of 6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride (CID 171253422) is 6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride.
What is the SMILES notation for 6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride?
The canonical SMILES for 6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride is Cc1ccc([C@@H](N)C(F)F)c(O)c1F.Cl.
What is the InChIKey of 6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride?
The InChIKey is SQFKJRCFYVECOS-OGFXRTJISA-N. The full InChI is InChI=1S/C9H10F3NO.ClH/c1-4-2-3-5(7(13)9(11)12)8(14)6(4)10;/h2-3,7,9,14H,13H2,1H3;1H/t7-;/m1./s1.
What are the key properties of 6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride?
6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride has a molecular weight of 241.64 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride is sourced from PubChem (CID 171253422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).