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

C8H8BrF2NO — CID 131151173

IUPAC2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol
SMILESN[C@@H](c1cccc(Br)c1O)C(F)F
InChIInChI=1S/C8H8BrF2NO/c9-5-3-1-2-4(7(5)13)6(12)8(10)11/h1-3,6,8,13H,12H2/t6-/m0/s1
InChIKeySCMFYCYETCGQSU-LURJTMIESA-N
MW252.06 g/mol
LogP2.42
Rot. Bonds2

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

2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol (PubChem CID 131151173) has the molecular formula C8H8BrF2NO and a molecular weight of 252.06 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol
PubChem CID131151173
Molecular FormulaC8H8BrF2NO
Molecular Weight252.06 g/mol
Exact Mass250.98
IUPAC Name2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol
SMILESN[C@@H](c1cccc(Br)c1O)C(F)F
InChIInChI=1S/C8H8BrF2NO/c9-5-3-1-2-4(7(5)13)6(12)8(10)11/h1-3,6,8,13H,12H2/t6-/m0/s1
InChIKeySCMFYCYETCGQSU-LURJTMIESA-N
XLogP2.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol 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)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride
CID 171239940
2-[(1R)-1-amino-3,3-difluoropropyl]-6-bromophenol
CID 131326397
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol
CID 171261889
6-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-2-fluorophenol
CID 131150588
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol
CID 171311558
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride
CID 171267568
2-bromo-6-[(1R)-1,3-diaminopropyl]phenol
CID 130869295
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride
CID 171311559
2-bromo-6-propan-2-ylphenol
CID 14663965
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol
CID 171267578
2-[(1R)-1-aminoprop-2-enyl]-6-bromophenol;hydrochloride
CID 171202774
methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate
CID 130059952

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol?
The IUPAC name of 2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol (CID 131151173) is 2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol is N[C@@H](c1cccc(Br)c1O)C(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol?
The InChIKey is SCMFYCYETCGQSU-LURJTMIESA-N. The full InChI is InChI=1S/C8H8BrF2NO/c9-5-3-1-2-4(7(5)13)6(12)8(10)11/h1-3,6,8,13H,12H2/t6-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol?
2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol has a molecular weight of 252.06 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol is sourced from PubChem (CID 131151173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).