[(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate

C12H15BrFNO2 — CID 174760434

IUPAC[(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONCc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-12(2,3)11(16)17-15-7-8-4-5-9(13)6-10(8)14/h4-6,15H,7H2,1-3H3
InChIKeyDEICPYMDMUQFFM-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.18
Rot. Bonds3

About [(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate

[(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate (PubChem CID 174760434) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is [(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate
PubChem CID174760434
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name[(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONCc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-12(2,3)11(16)17-15-7-8-4-5-9(13)6-10(8)14/h4-6,15H,7H2,1-3H3
InChIKeyDEICPYMDMUQFFM-UHFFFAOYSA-N
XLogP3.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate?
The IUPAC name of [(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate (CID 174760434) is [(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate?
The canonical SMILES for [(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONCc1ccc(Br)cc1F.
What is the InChIKey of [(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate?
The InChIKey is DEICPYMDMUQFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-12(2,3)11(16)17-15-7-8-4-5-9(13)6-10(8)14/h4-6,15H,7H2,1-3H3.
What are the key properties of [(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate?
[(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate has a molecular weight of 304.16 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromo-2-fluorophenyl)methylamino] 2,2-dimethylpropanoate is sourced from PubChem (CID 174760434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).