2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride

C8H10ClF2NO2 — CID 171246703

IUPAC2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
SMILESCl.N[C@@H](c1cc(O)ccc1O)C(F)F
InChIInChI=1S/C8H9F2NO2.ClH/c9-8(10)7(11)5-3-4(12)1-2-6(5)13;/h1-3,7-8,12-13H,11H2;1H/t7-;/m0./s1
InChIKeyBHDKTWYWCKJMCY-FJXQXJEOSA-N
MW225.62 g/mol
LogP1.78
Rot. Bonds2

About 2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride

2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride (PubChem CID 171246703) has the molecular formula C8H10ClF2NO2 and a molecular weight of 225.62 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
PubChem CID171246703
Molecular FormulaC8H10ClF2NO2
Molecular Weight225.62 g/mol
Exact Mass225.04
IUPAC Name2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
SMILESCl.N[C@@H](c1cc(O)ccc1O)C(F)F
InChIInChI=1S/C8H9F2NO2.ClH/c9-8(10)7(11)5-3-4(12)1-2-6(5)13;/h1-3,7-8,12-13H,11H2;1H/t7-;/m0./s1
InChIKeyBHDKTWYWCKJMCY-FJXQXJEOSA-N
XLogP1.78
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.62
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-2-methylpropyl]benzene-1,4-diol
CID 55253395
3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol
CID 130988997
2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol
CID 130731355
2-[(1R)-1-amino-2,2,2-trifluoroethyl]benzene-1,4-diol
CID 66510904
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
CID 171261376
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
CID 171261378
2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol
CID 130060574
2-[(1R)-1-amino-2,2-difluoroethyl]-4-methoxyphenol
CID 130612678
2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol
CID 131036322
2-[(1R)-1-amino-2,2-difluoroethyl]-4-methylsulfanylphenol
CID 130875447
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride
CID 171261394
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol
CID 171267061

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride (CID 171246703) is 2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride is Cl.N[C@@H](c1cc(O)ccc1O)C(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride?
The InChIKey is BHDKTWYWCKJMCY-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H9F2NO2.ClH/c9-8(10)7(11)5-3-4(12)1-2-6(5)13;/h1-3,7-8,12-13H,11H2;1H/t7-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride?
2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride has a molecular weight of 225.62 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride is sourced from PubChem (CID 171246703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).