2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride

C9H13BrClFN2O — CID 171257029

IUPAC2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride
SMILESCl.NCC[C@@H](N)c1cc(F)cc(Br)c1O
InChIInChI=1S/C9H12BrFN2O.ClH/c10-7-4-5(11)3-6(9(7)14)8(13)1-2-12;/h3-4,8,14H,1-2,12-13H2;1H/t8-;/m1./s1
InChIKeyVLLUUTIGIQRBSI-DDWIOCJRSA-N
MW299.57 g/mol
LogP2.06
Rot. Bonds3

About 2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride

2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride (PubChem CID 171257029) has the molecular formula C9H13BrClFN2O and a molecular weight of 299.57 g/mol. Its IUPAC name is 2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride
PubChem CID171257029
Molecular FormulaC9H13BrClFN2O
Molecular Weight299.57 g/mol
Exact Mass297.99
IUPAC Name2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride
SMILESCl.NCC[C@@H](N)c1cc(F)cc(Br)c1O
InChIInChI=1S/C9H12BrFN2O.ClH/c10-7-4-5(11)3-6(9(7)14)8(13)1-2-12;/h3-4,8,14H,1-2,12-13H2;1H/t8-;/m1./s1
InChIKeyVLLUUTIGIQRBSI-DDWIOCJRSA-N
XLogP2.06
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.57
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride
CID 171257019
2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171257013
2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol
CID 130699524
2-[(1R)-1-amino-2-hydroxyethyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253657
2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171257033
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
CID 131101236
2-(1-amino-3-methylbutan-2-yl)-6-bromo-4-fluorophenol
CID 83904397
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253683
3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol
CID 130815027
1-(2,3,5-trifluorophenyl)propane-1,3-diamine
CID 130900225
2-bromo-6-[(1R)-1,3-diaminopropyl]phenol
CID 130869295
2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dibromophenol;hydrochloride
CID 171197693

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride?
The IUPAC name of 2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride (CID 171257029) is 2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride.
What is the SMILES notation for 2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride?
The canonical SMILES for 2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride is Cl.NCC[C@@H](N)c1cc(F)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride?
The InChIKey is VLLUUTIGIQRBSI-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H12BrFN2O.ClH/c10-7-4-5(11)3-6(9(7)14)8(13)1-2-12;/h3-4,8,14H,1-2,12-13H2;1H/t8-;/m1./s1.
What are the key properties of 2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride?
2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride has a molecular weight of 299.57 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride is sourced from PubChem (CID 171257029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).