2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol

C8H10BrFN2O — CID 130699524

IUPAC2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol
SMILESNC[C@@H](N)c1cc(F)cc(Br)c1O
InChIInChI=1S/C8H10BrFN2O/c9-6-2-4(10)1-5(8(6)13)7(12)3-11/h1-2,7,13H,3,11-12H2/t7-/m1/s1
InChIKeyZQNNMQZGDUSFKJ-SSDOTTSWSA-N
MW249.08 g/mol
LogP1.25
Rot. Bonds2

About 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol

2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol (PubChem CID 130699524) has the molecular formula C8H10BrFN2O and a molecular weight of 249.08 g/mol. Its IUPAC name is 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol.

Molecular Properties

Compound Name2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol
PubChem CID130699524
Molecular FormulaC8H10BrFN2O
Molecular Weight249.08 g/mol
Exact Mass248.00
IUPAC Name2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol
SMILESNC[C@@H](N)c1cc(F)cc(Br)c1O
InChIInChI=1S/C8H10BrFN2O/c9-6-2-4(10)1-5(8(6)13)7(12)3-11/h1-2,7,13H,3,11-12H2/t7-/m1/s1
InChIKeyZQNNMQZGDUSFKJ-SSDOTTSWSA-N
XLogP1.25
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 51.25
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-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride
CID 171257019
2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride
CID 171257029
2-[(1R)-1-amino-2-hydroxyethyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253657
2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171257013
2-(1-amino-3-methylbutan-2-yl)-6-bromo-4-fluorophenol
CID 83904397
2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171257033
3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
CID 130797872
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine
CID 66517956
2-bromo-4-fluoro-6-(1-hydroxyethyl)phenol
CID 84698226
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253683
3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride
CID 171254800
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171220747

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol?
The IUPAC name of 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol (CID 130699524) is 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol.
What is the SMILES notation for 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol?
The canonical SMILES for 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol is NC[C@@H](N)c1cc(F)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol?
The InChIKey is ZQNNMQZGDUSFKJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H10BrFN2O/c9-6-2-4(10)1-5(8(6)13)7(12)3-11/h1-2,7,13H,3,11-12H2/t7-/m1/s1.
What are the key properties of 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol?
2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol has a molecular weight of 249.08 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol is sourced from PubChem (CID 130699524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).