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

C8H11BrClFN2O — CID 171257019

IUPAC2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride
SMILESCl.NC[C@@H](N)c1cc(F)cc(Br)c1O
InChIInChI=1S/C8H10BrFN2O.ClH/c9-6-2-4(10)1-5(8(6)13)7(12)3-11;/h1-2,7,13H,3,11-12H2;1H/t7-;/m1./s1
InChIKeyGKIXNZFYXJVOPI-OGFXRTJISA-N
MW285.54 g/mol
LogP1.67
Rot. Bonds2

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

2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride (PubChem CID 171257019) has the molecular formula C8H11BrClFN2O and a molecular weight of 285.54 g/mol. Its IUPAC name is 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride
PubChem CID171257019
Molecular FormulaC8H11BrClFN2O
Molecular Weight285.54 g/mol
Exact Mass283.97
IUPAC Name2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride
SMILESCl.NC[C@@H](N)c1cc(F)cc(Br)c1O
InChIInChI=1S/C8H10BrFN2O.ClH/c9-6-2-4(10)1-5(8(6)13)7(12)3-11;/h1-2,7,13H,3,11-12H2;1H/t7-;/m1./s1
InChIKeyGKIXNZFYXJVOPI-OGFXRTJISA-N
XLogP1.67
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.54
LogP ≤ 51.67
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
CID 130699524
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-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171257033
2-(1-amino-3-methylbutan-2-yl)-6-bromo-4-fluorophenol
CID 83904397
3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride
CID 171254800
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253683
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171220747
3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
CID 130797872
2-bromo-4-fluoro-6-(1-hydroxyethyl)phenol
CID 84698226
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine
CID 66517956

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride?
The IUPAC name of 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride (CID 171257019) is 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride.
What is the SMILES notation for 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride?
The canonical SMILES for 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride is Cl.NC[C@@H](N)c1cc(F)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride?
The InChIKey is GKIXNZFYXJVOPI-OGFXRTJISA-N. The full InChI is InChI=1S/C8H10BrFN2O.ClH/c9-6-2-4(10)1-5(8(6)13)7(12)3-11;/h1-2,7,13H,3,11-12H2;1H/t7-;/m1./s1.
What are the key properties of 2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride?
2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride has a molecular weight of 285.54 g/mol, XLogP of 1.67, 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;hydrochloride is sourced from PubChem (CID 171257019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).