methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate

C12H15BrFNO2 — CID 79391097

IUPACmethyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO2/c1-7(12(16)17-3)8(2)15-11-6-9(13)4-5-10(11)14/h4-8,15H,1-3H3
InChIKeySQZSHOGXEFTQFV-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.20
Rot. Bonds4

About methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate

methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate (PubChem CID 79391097) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate
PubChem CID79391097
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Namemethyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO2/c1-7(12(16)17-3)8(2)15-11-6-9(13)4-5-10(11)14/h4-8,15H,1-3H3
InChIKeySQZSHOGXEFTQFV-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-(5-bromo-2-methoxyanilino)-2-methylbutanoate
CID 79391329
methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate
CID 114002510
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate
CID 79391422
methyl 3-(5-bromo-2-fluoroanilino)butanoate
CID 43555616
methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate
CID 115188007
3-(5-bromo-2-fluoroanilino)butanoic acid
CID 43555615
methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate
CID 83107488
1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one
CID 43555646
N-(5-bromo-2-fluorophenyl)-N'-methoxyoxamide
CID 99636400
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
CID 172613347
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate?
The IUPAC name of methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate (CID 79391097) is methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate?
The canonical SMILES for methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate is COC(=O)C(C)C(C)Nc1cc(Br)ccc1F.
What is the InChIKey of methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate?
The InChIKey is SQZSHOGXEFTQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-7(12(16)17-3)8(2)15-11-6-9(13)4-5-10(11)14/h4-8,15H,1-3H3.
What are the key properties of methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate?
methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate 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-(5-bromo-2-fluoroanilino)-2-methylbutanoate is sourced from PubChem (CID 79391097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).