2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid

C12H15BrFNO2 — CID 103267519

IUPAC2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
SMILESCc1cc(Br)c(F)cc1NC(C(=O)O)C(C)C
InChIInChI=1S/C12H15BrFNO2/c1-6(2)11(12(16)17)15-10-5-9(14)8(13)4-7(10)3/h4-6,11,15H,1-3H3,(H,16,17)
InChIKeyCQUMYFHJURJYNX-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.42
Rot. Bonds4

About 2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid

2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid (PubChem CID 103267519) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
PubChem CID103267519
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
SMILESCc1cc(Br)c(F)cc1NC(C(=O)O)C(C)C
InChIInChI=1S/C12H15BrFNO2/c1-6(2)11(12(16)17)15-10-5-9(14)8(13)4-7(10)3/h4-6,11,15H,1-3H3,(H,16,17)
InChIKeyCQUMYFHJURJYNX-UHFFFAOYSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid (CID 103267519) is 2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid is Cc1cc(Br)c(F)cc1NC(C(=O)O)C(C)C.
What is the InChIKey of 2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid?
The InChIKey is CQUMYFHJURJYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-6(2)11(12(16)17)15-10-5-9(14)8(13)4-7(10)3/h4-6,11,15H,1-3H3,(H,16,17).
What are the key properties of 2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid?
2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid has a molecular weight of 304.16 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 103267519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).