4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate

C23H29BrFNO4 — CID 144573226

IUPAC4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)cc(C)c1.Cc1cc(C)cc(C(=O)O)c1.[H]/N=C/C(F)CCBr
InChIInChI=1S/C10H12O2.C9H10O2.C4H7BrFN/c1-7-4-8(2)6-9(5-7)10(11)12-3;1-6-3-7(2)5-8(4-6)9(10)11;5-2-1-4(6)3-7/h4-6H,1-3H3;3-5H,1-2H3,(H,10,11);3-4,7H,1-2H2/b;;7-3+
InChIKeyXQMCXOSZFVCZCN-ZBDZEAQZSA-N
MW482.39 g/mol
LogP5.85
Rot. Bonds5

About 4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate

4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate (PubChem CID 144573226) has the molecular formula C23H29BrFNO4 and a molecular weight of 482.39 g/mol. Its IUPAC name is 4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate
PubChem CID144573226
Molecular FormulaC23H29BrFNO4
Molecular Weight482.39 g/mol
Exact Mass481.13
IUPAC Name4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)cc(C)c1.Cc1cc(C)cc(C(=O)O)c1.[H]/N=C/C(F)CCBr
InChIInChI=1S/C10H12O2.C9H10O2.C4H7BrFN/c1-7-4-8(2)6-9(5-7)10(11)12-3;1-6-3-7(2)5-8(4-6)9(10)11;5-2-1-4(6)3-7/h4-6H,1-3H3;3-5H,1-2H3,(H,10,11);3-4,7H,1-2H2/b;;7-3+
InChIKeyXQMCXOSZFVCZCN-ZBDZEAQZSA-N
XLogP5.85
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate?
The IUPAC name of 4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate (CID 144573226) is 4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate.
What is the SMILES notation for 4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate?
The canonical SMILES for 4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate is COC(=O)c1cc(C)cc(C)c1.Cc1cc(C)cc(C(=O)O)c1.[H]/N=C/C(F)CCBr.
What is the InChIKey of 4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate?
The InChIKey is XQMCXOSZFVCZCN-ZBDZEAQZSA-N. The full InChI is InChI=1S/C10H12O2.C9H10O2.C4H7BrFN/c1-7-4-8(2)6-9(5-7)10(11)12-3;1-6-3-7(2)5-8(4-6)9(10)11;5-2-1-4(6)3-7/h4-6H,1-3H3;3-5H,1-2H3,(H,10,11);3-4,7H,1-2H2/b;;7-3+.
What are the key properties of 4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate?
4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate has a molecular weight of 482.39 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate is sourced from PubChem (CID 144573226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).