3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol

C9H12BrFN2O — CID 130815027

IUPAC3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol
SMILESNCC[C@@H](N)c1ccc(Br)c(F)c1O
InChIInChI=1S/C9H12BrFN2O/c10-6-2-1-5(7(13)3-4-12)9(14)8(6)11/h1-2,7,14H,3-4,12-13H2/t7-/m1/s1
InChIKeyKBJCTVDOMDYUMR-SSDOTTSWSA-N
MW263.11 g/mol
LogP1.64
Rot. Bonds3

About 3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol

3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol (PubChem CID 130815027) has the molecular formula C9H12BrFN2O and a molecular weight of 263.11 g/mol. Its IUPAC name is 3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol.

Molecular Properties

Compound Name3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol
PubChem CID130815027
Molecular FormulaC9H12BrFN2O
Molecular Weight263.11 g/mol
Exact Mass262.01
IUPAC Name3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol
SMILESNCC[C@@H](N)c1ccc(Br)c(F)c1O
InChIInChI=1S/C9H12BrFN2O/c10-6-2-1-5(7(13)3-4-12)9(14)8(6)11/h1-2,7,14H,3-4,12-13H2/t7-/m1/s1
InChIKeyKBJCTVDOMDYUMR-SSDOTTSWSA-N
XLogP1.64
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 51.64
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

6-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-2-fluorophenol
CID 131150588
2-bromo-6-[(1R)-1,3-diaminopropyl]phenol
CID 130869295
2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride
CID 171218427
2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride
CID 171257029
2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
CID 171257185
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-2-fluorophenol;hydrochloride
CID 171256275
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
CID 131101236
6-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2,3-difluorophenol
CID 131429576
4-(3-amino-1-hydroxypropyl)-6-bromo-2-fluorobenzene-1,3-diol
CID 84811684
(1R)-1-(2,3-difluoro-4-methylphenyl)propane-1,3-diamine
CID 131057437
3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol
CID 117372646
2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253035

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol?
The IUPAC name of 3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol (CID 130815027) is 3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol.
What is the SMILES notation for 3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol?
The canonical SMILES for 3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol is NCC[C@@H](N)c1ccc(Br)c(F)c1O.
What is the InChIKey of 3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol?
The InChIKey is KBJCTVDOMDYUMR-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12BrFN2O/c10-6-2-1-5(7(13)3-4-12)9(14)8(6)11/h1-2,7,14H,3-4,12-13H2/t7-/m1/s1.
What are the key properties of 3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol?
3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol has a molecular weight of 263.11 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol is sourced from PubChem (CID 130815027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).