3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride

C8H10ClF2NO2 — CID 171239940

IUPAC3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride
SMILESCl.N[C@H](c1cccc(O)c1O)C(F)F
InChIInChI=1S/C8H9F2NO2.ClH/c9-8(10)6(11)4-2-1-3-5(12)7(4)13;/h1-3,6,8,12-13H,11H2;1H/t6-;/m1./s1
InChIKeyNCSLWRQBYUBJFA-FYZOBXCZSA-N
MW225.62 g/mol
LogP1.78
Rot. Bonds2

About 3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride

3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride (PubChem CID 171239940) has the molecular formula C8H10ClF2NO2 and a molecular weight of 225.62 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride
PubChem CID171239940
Molecular FormulaC8H10ClF2NO2
Molecular Weight225.62 g/mol
Exact Mass225.04
IUPAC Name3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride
SMILESCl.N[C@H](c1cccc(O)c1O)C(F)F
InChIInChI=1S/C8H9F2NO2.ClH/c9-8(10)6(11)4-2-1-3-5(12)7(4)13;/h1-3,6,8,12-13H,11H2;1H/t6-;/m1./s1
InChIKeyNCSLWRQBYUBJFA-FYZOBXCZSA-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;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

3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride
CID 171261358
2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol
CID 131151173
3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol
CID 131172415
6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-dichlorophenol;hydrochloride
CID 171257341
2-amino-6-[(1S)-1-amino-2,2-difluoroethyl]-3-fluorophenol;hydrochloride
CID 171257382
6-[(1R)-1-amino-2,2-difluoroethyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253422
3-(dihydroxymethyl)benzene-1,2-diol
CID 22263395
3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol
CID 171261361
3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride
CID 171220532
2-amino-6-[(1S)-1-amino-2,2-difluoroethyl]-3-fluorophenol
CID 131197380
3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
CID 130642432
2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
CID 171246703

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride (CID 171239940) is 3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride is Cl.N[C@H](c1cccc(O)c1O)C(F)F.
What is the InChIKey of 3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride?
The InChIKey is NCSLWRQBYUBJFA-FYZOBXCZSA-N. The full InChI is InChI=1S/C8H9F2NO2.ClH/c9-8(10)6(11)4-2-1-3-5(12)7(4)13;/h1-3,6,8,12-13H,11H2;1H/t6-;/m1./s1.
What are the key properties of 3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride?
3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-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 3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 171239940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).