methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate

C12H15BrFNO2 — CID 79624702

IUPACmethyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO2/c1-12(2,11(16)17-3)7-15-8-4-5-9(13)10(14)6-8/h4-6,15H,7H2,1-3H3
InChIKeyHJAXKYZEPSDOEZ-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.20
Rot. Bonds4

About methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate

methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate (PubChem CID 79624702) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate
PubChem CID79624702
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Namemethyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO2/c1-12(2,11(16)17-3)7-15-8-4-5-9(13)10(14)6-8/h4-6,15H,7H2,1-3H3
InChIKeyHJAXKYZEPSDOEZ-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
CID 79630296
4-bromo-N-(2,2-dimethylpropyl)-3-fluoroaniline
CID 65436695
methyl 2-bromo-3-(4-bromo-3-fluoroanilino)propanoate
CID 103252659
methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
CID 79629025
methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
CID 107583294
N-(4-bromo-3-fluorophenyl)-3-chloro-2,2-dimethylpropanamide
CID 65436510
N-[4-[(4-bromo-3-fluoroanilino)methyl]phenyl]acetamide
CID 65435679
4-(4-bromo-3-fluoroanilino)-2-methylbutan-2-ol
CID 79356094
methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate
CID 115233592
methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine
CID 159991921
methyl 3-[(2-methoxy-4-pyridinyl)amino]-2,2-dimethylpropanoate
CID 114283843
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate (CID 79624702) is methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNc1ccc(Br)c(F)c1.
What is the InChIKey of methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate?
The InChIKey is HJAXKYZEPSDOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-12(2,11(16)17-3)7-15-8-4-5-9(13)10(14)6-8/h4-6,15H,7H2,1-3H3.
What are the key properties of methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate?
methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate has a molecular weight of 304.16 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate is sourced from PubChem (CID 79624702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).