6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol

C8H7F4NO — CID 130817233

IUPAC6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol
SMILESN[C@@H](c1ccc(F)c(F)c1O)C(F)F
InChIInChI=1S/C8H7F4NO/c9-4-2-1-3(6(13)8(11)12)7(14)5(4)10/h1-2,6,8,14H,13H2/t6-/m0/s1
InChIKeyCMJGSCJETWHBNT-LURJTMIESA-N
MW209.14 g/mol
LogP1.94
Rot. Bonds2

About 6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol

6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol (PubChem CID 130817233) has the molecular formula C8H7F4NO and a molecular weight of 209.14 g/mol. Its IUPAC name is 6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol.

Molecular Properties

Compound Name6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol
PubChem CID130817233
Molecular FormulaC8H7F4NO
Molecular Weight209.14 g/mol
Exact Mass209.05
IUPAC Name6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol
SMILESN[C@@H](c1ccc(F)c(F)c1O)C(F)F
InChIInChI=1S/C8H7F4NO/c9-4-2-1-3(6(13)8(11)12)7(14)5(4)10/h1-2,6,8,14H,13H2/t6-/m0/s1
InChIKeyCMJGSCJETWHBNT-LURJTMIESA-N
XLogP1.94
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.14
LogP ≤ 51.94
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

2-amino-6-[(1S)-1-amino-2,2-difluoroethyl]-3-fluorophenol
CID 131197380
6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol
CID 130747229
6-[(1R)-1-amino-2,2-difluoroethyl]-3-chloro-2-fluorophenol
CID 130667212
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
6-[(1R)-1-amino-2,2-difluoroethyl]-2-chloro-3-fluorophenol
CID 130812665
6-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-2-fluorophenol
CID 131150588
6-[(1S)-1-aminoethyl]-2,3-difluorophenol;hydrochloride
CID 171253098
6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride
CID 171253100
6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol
CID 131317967
6-[(1R)-1-amino-3-methylbutyl]-2,3-difluorophenol;hydrochloride
CID 171256473
6-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2,3-difluorophenol;hydrochloride
CID 171253128

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol?
The IUPAC name of 6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol (CID 130817233) is 6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol.
What is the SMILES notation for 6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol?
The canonical SMILES for 6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol is N[C@@H](c1ccc(F)c(F)c1O)C(F)F.
What is the InChIKey of 6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol?
The InChIKey is CMJGSCJETWHBNT-LURJTMIESA-N. The full InChI is InChI=1S/C8H7F4NO/c9-4-2-1-3(6(13)8(11)12)7(14)5(4)10/h1-2,6,8,14H,13H2/t6-/m0/s1.
What are the key properties of 6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol?
6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol has a molecular weight of 209.14 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol is sourced from PubChem (CID 130817233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).