methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate

C13H17BrFNO2 — CID 114283744

IUPACmethyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFNO2/c1-13(2,12(17)18-3)8-16-7-9-4-10(14)6-11(15)5-9/h4-6,16H,7-8H2,1-3H3
InChIKeySXBOHXOKBOUDTM-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.88
Rot. Bonds5

About methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate

methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate (PubChem CID 114283744) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate
PubChem CID114283744
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Namemethyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFNO2/c1-13(2,12(17)18-3)8-16-7-9-4-10(14)6-11(15)5-9/h4-6,16H,7-8H2,1-3H3
InChIKeySXBOHXOKBOUDTM-UHFFFAOYSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3,5-difluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 86784839
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534
1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 114164721
N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79710055
N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine
CID 79710180
ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate
CID 79710345
methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate
CID 79623867
1-(3-bromo-5-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 79711078
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
CID 107583294
N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616722
methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 113436474

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate (CID 114283744) is methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNCc1cc(F)cc(Br)c1.
What is the InChIKey of methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate?
The InChIKey is SXBOHXOKBOUDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-13(2,12(17)18-3)8-16-7-9-4-10(14)6-11(15)5-9/h4-6,16H,7-8H2,1-3H3.
What are the key properties of methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate?
methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate has a molecular weight of 318.19 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 114283744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).