2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol

C9H10BrF2NO2 — CID 131525992

IUPAC2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol
SMILESN[C@@H](c1cc(Br)ccc1O)C(F)(F)CO
InChIInChI=1S/C9H10BrF2NO2/c10-5-1-2-7(15)6(3-5)8(13)9(11,12)4-14/h1-3,8,14-15H,4,13H2/t8-/m0/s1
InChIKeyAURVYXYEXSQZCQ-QMMMGPOBSA-N
MW282.08 g/mol
LogP1.78
Rot. Bonds3

About 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol

2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol (PubChem CID 131525992) has the molecular formula C9H10BrF2NO2 and a molecular weight of 282.08 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol
PubChem CID131525992
Molecular FormulaC9H10BrF2NO2
Molecular Weight282.08 g/mol
Exact Mass280.99
IUPAC Name2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol
SMILESN[C@@H](c1cc(Br)ccc1O)C(F)(F)CO
InChIInChI=1S/C9H10BrF2NO2/c10-5-1-2-7(15)6(3-5)8(13)9(11,12)4-14/h1-3,8,14-15H,4,13H2/t8-/m0/s1
InChIKeyAURVYXYEXSQZCQ-QMMMGPOBSA-N
XLogP1.78
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol;hydrochloride
CID 171239039
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol
CID 131296341
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171246509
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromo-6-fluorophenol
CID 131342980
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol
CID 131542064
(3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol
CID 171246073
(3S)-3-amino-3-(4-bromophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171246158
(3R)-3-amino-3-(3-bromophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171239255
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol
CID 131559931
2-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol;hydrochloride
CID 171198651
2-[(1S)-1-amino-4-hydroxybutyl]-4-bromophenol
CID 171218170
(3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol
CID 131483084

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol?
The IUPAC name of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol (CID 131525992) is 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol is N[C@@H](c1cc(Br)ccc1O)C(F)(F)CO.
What is the InChIKey of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol?
The InChIKey is AURVYXYEXSQZCQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10BrF2NO2/c10-5-1-2-7(15)6(3-5)8(13)9(11,12)4-14/h1-3,8,14-15H,4,13H2/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol?
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol has a molecular weight of 282.08 g/mol, XLogP of 1.78, 3 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-difluoro-3-hydroxypropyl]-4-bromophenol is sourced from PubChem (CID 131525992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).