3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride

C30H33Br3ClF3N4O11 — CID 161487993

IUPAC3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)c(Br)c1)[C@@H](C)O.C[C@@H](O)[C@H](NC(=O)c1ccc(F)c(Br)c1)C(=O)NO.Cl.NO.O=C(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO4.C11H12BrFN2O4.C7H4BrFO2.ClH.H3NO/c1-6(16)10(12(18)19-2)15-11(17)7-3-4-9(14)8(13)5-7;1-5(16)9(11(18)15-19)14-10(17)6-2-3-8(13)7(12)4-6;8-5-3-4(7(10)11)1-2-6(5)9;;1-2/h3-6,10,16H,1-2H3,(H,15,17);2-5,9,16,19H,1H3,(H,14,17)(H,15,18);1-3H,(H,10,11);1H;2H,1H2/t6-,10+;5-,9+;;;/m11.../s1
InChIKeyQJLPESVHLFXGPC-ZQKPYTMNSA-N
MW957.77 g/mol
LogP3.86
Rot. Bonds9

About 3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride

3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride (PubChem CID 161487993) has the molecular formula C30H33Br3ClF3N4O11 and a molecular weight of 957.77 g/mol. Its IUPAC name is 3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride
PubChem CID161487993
Molecular FormulaC30H33Br3ClF3N4O11
Molecular Weight957.77 g/mol
Exact Mass953.93
IUPAC Name3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)c(Br)c1)[C@@H](C)O.C[C@@H](O)[C@H](NC(=O)c1ccc(F)c(Br)c1)C(=O)NO.Cl.NO.O=C(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO4.C11H12BrFN2O4.C7H4BrFO2.ClH.H3NO/c1-6(16)10(12(18)19-2)15-11(17)7-3-4-9(14)8(13)5-7;1-5(16)9(11(18)15-19)14-10(17)6-2-3-8(13)7(12)4-6;8-5-3-4(7(10)11)1-2-6(5)9;;1-2/h3-6,10,16H,1-2H3,(H,15,17);2-5,9,16,19H,1H3,(H,14,17)(H,15,18);1-3H,(H,10,11);1H;2H,1H2/t6-,10+;5-,9+;;;/m11.../s1
InChIKeyQJLPESVHLFXGPC-ZQKPYTMNSA-N
XLogP3.86
TPSA257.84 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.77
LogP ≤ 53.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;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

3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride
CID 159968230
methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
CID 113246333
methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 103706697
3-bromo-4-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 103706997
N-(1-amino-4-methylpentan-2-yl)-3-bromo-4-fluorobenzamide
CID 103807055
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate
CID 124571933
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-3-phenoxybenzamide;methane
CID 157186209
3-bromo-4-fluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 103706387
N-(1-aminohexan-2-yl)-3-bromo-4-fluorobenzamide;hydrochloride
CID 119668140
3-bromo-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzamide
CID 107953084

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride?
The IUPAC name of 3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride (CID 161487993) is 3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride.
What is the SMILES notation for 3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride?
The canonical SMILES for 3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride is COC(=O)[C@@H](NC(=O)c1ccc(F)c(Br)c1)[C@@H](C)O.C[C@@H](O)[C@H](NC(=O)c1ccc(F)c(Br)c1)C(=O)NO.Cl.NO.O=C(O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride?
The InChIKey is QJLPESVHLFXGPC-ZQKPYTMNSA-N. The full InChI is InChI=1S/C12H13BrFNO4.C11H12BrFN2O4.C7H4BrFO2.ClH.H3NO/c1-6(16)10(12(18)19-2)15-11(17)7-3-4-9(14)8(13)5-7;1-5(16)9(11(18)15-19)14-10(17)6-2-3-8(13)7(12)4-6;8-5-3-4(7(10)11)1-2-6(5)9;;1-2/h3-6,10,16H,1-2H3,(H,15,17);2-5,9,16,19H,1H3,(H,14,17)(H,15,18);1-3H,(H,10,11);1H;2H,1H2/t6-,10+;5-,9+;;;/m11.../s1.
What are the key properties of 3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride?
3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride has a molecular weight of 957.77 g/mol, XLogP of 3.86, 9 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride is sourced from PubChem (CID 161487993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).