2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol

C9H10BrF2NO2 — CID 131561211

IUPAC2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol
SMILESCOc1ccc(Br)c([C@@H](N)C(F)F)c1O
InChIInChI=1S/C9H10BrF2NO2/c1-15-5-3-2-4(10)6(8(5)14)7(13)9(11)12/h2-3,7,9,14H,13H2,1H3/t7-/m1/s1
InChIKeyPXGHJAGFVBUUSA-SSDOTTSWSA-N
MW282.08 g/mol
LogP2.43
Rot. Bonds3

About 2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol

2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol (PubChem CID 131561211) has the molecular formula C9H10BrF2NO2 and a molecular weight of 282.08 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol
PubChem CID131561211
Molecular FormulaC9H10BrF2NO2
Molecular Weight282.08 g/mol
Exact Mass280.99
IUPAC Name2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol
SMILESCOc1ccc(Br)c([C@@H](N)C(F)F)c1O
InChIInChI=1S/C9H10BrF2NO2/c1-15-5-3-2-4(10)6(8(5)14)7(13)9(11)12/h2-3,7,9,14H,13H2,1H3/t7-/m1/s1
InChIKeyPXGHJAGFVBUUSA-SSDOTTSWSA-N
XLogP2.43
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol
CID 171254249
3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171254250
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257578
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171254231
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171257579
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257580
ethyl 2-(6-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetate
CID 117490283
2-[(1S)-1,2-diaminoethyl]-3,6-dimethoxyphenol
CID 66516800
4-(1-amino-2,2-difluoroethyl)-2-bromo-6-methoxyphenol
CID 130062366
6-bromo-2-(3-bromo-2-hydroxy-6-methoxyphenyl)-3-methoxyphenol
CID 101087040
3-amino-3-(6-bromo-2-fluoro-3-methoxyphenyl)propan-1-ol
CID 84714745
2-amino-3-(6-bromo-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117468151

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol?
The IUPAC name of 2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol (CID 131561211) is 2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol?
The canonical SMILES for 2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol is COc1ccc(Br)c([C@@H](N)C(F)F)c1O.
What is the InChIKey of 2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol?
The InChIKey is PXGHJAGFVBUUSA-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H10BrF2NO2/c1-15-5-3-2-4(10)6(8(5)14)7(13)9(11)12/h2-3,7,9,14H,13H2,1H3/t7-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol?
2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol has a molecular weight of 282.08 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol is sourced from PubChem (CID 131561211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).