methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate

C12H15BrFNO2 — CID 43726020

IUPACmethyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-12(2,11(16)17-3)15-7-8-4-5-9(13)6-10(8)14/h4-6,15H,7H2,1-3H3
InChIKeyRAXQXHPSVPUMPF-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.63
Rot. Bonds4

About methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate

methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate (PubChem CID 43726020) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate
PubChem CID43726020
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Namemethyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-12(2,11(16)17-3)15-7-8-4-5-9(13)6-10(8)14/h4-6,15H,7H2,1-3H3
InChIKeyRAXQXHPSVPUMPF-UHFFFAOYSA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate (CID 43726020) is methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate is COC(=O)C(C)(C)NCc1ccc(Br)cc1F.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate?
The InChIKey is RAXQXHPSVPUMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-12(2,11(16)17-3)15-7-8-4-5-9(13)6-10(8)14/h4-6,15H,7H2,1-3H3.
What are the key properties of methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate?
methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate has a molecular weight of 304.16 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 43726020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).