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

C11H13BrFNO3 — CID 107592907

IUPAC4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid
SMILESCc1cc(F)c(Br)cc1NCC(O)CC(=O)O
InChIInChI=1S/C11H13BrFNO3/c1-6-2-9(13)8(12)4-10(6)14-5-7(15)3-11(16)17/h2,4,7,14-15H,3,5H2,1H3,(H,16,17)
InChIKeyZIIXNGPAZXTFQG-UHFFFAOYSA-N
MW306.13 g/mol
LogP2.14
Rot. Bonds5

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

4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid (PubChem CID 107592907) has the molecular formula C11H13BrFNO3 and a molecular weight of 306.13 g/mol. Its IUPAC name is 4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid
PubChem CID107592907
Molecular FormulaC11H13BrFNO3
Molecular Weight306.13 g/mol
Exact Mass305.01
IUPAC Name4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid
SMILESCc1cc(F)c(Br)cc1NCC(O)CC(=O)O
InChIInChI=1S/C11H13BrFNO3/c1-6-2-9(13)8(12)4-10(6)14-5-7(15)3-11(16)17/h2,4,7,14-15H,3,5H2,1H3,(H,16,17)
InChIKeyZIIXNGPAZXTFQG-UHFFFAOYSA-N
XLogP2.14
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-Bromo-2-methylanilino)-1,1,1-trifluoropropan-2-ol
CID 63899835
4-[4-Bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid
CID 103153667
4-(5-Bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid
CID 103206421
Ethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate
CID 103232088
3-Hydroxy-4-[2-(trifluoromethyl)anilino]butanoic acid
CID 103232115
4-(4-Bromo-2-fluoroanilino)-3-hydroxybutanoic acid
CID 103232887
4-(5-Fluoro-2-methylanilino)-3-hydroxybutanoic acid
CID 103235749
4-(3-Fluoro-4-methylanilino)-3-hydroxybutanoic acid
CID 103235859
4-(4-Fluoro-2-methylanilino)-3-hydroxybutanoic acid
CID 103236072
4-(2-Fluoro-4-methylanilino)-3-hydroxybutanoic acid
CID 103236342
Ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate
CID 103236347
4-(2-Bromo-4-fluoroanilino)-3-hydroxybutanoic acid
CID 103236383

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid?
The IUPAC name of 4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid (CID 107592907) is 4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid is Cc1cc(F)c(Br)cc1NCC(O)CC(=O)O.
What is the InChIKey of 4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid?
The InChIKey is ZIIXNGPAZXTFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO3/c1-6-2-9(13)8(12)4-10(6)14-5-7(15)3-11(16)17/h2,4,7,14-15H,3,5H2,1H3,(H,16,17).
What are the key properties of 4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid?
4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid has a molecular weight of 306.13 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid is sourced from PubChem (CID 107592907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).