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

C11H13BrFNO3 — CID 103267523

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

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

4-(4-bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoic acid (PubChem CID 103267523) has the molecular formula C11H13BrFNO3 and a molecular weight of 306.13 g/mol. Its IUPAC name is 4-(4-bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoic acid
PubChem CID103267523
Molecular FormulaC11H13BrFNO3
Molecular Weight306.13 g/mol
Exact Mass305.01
IUPAC Name4-(4-bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoic acid
SMILESCc1cc(Br)c(F)cc1NCC(O)CC(=O)O
InChIInChI=1S/C11H13BrFNO3/c1-6-2-8(12)9(13)4-10(6)14-5-7(15)3-11(16)17/h2,4,7,14-15H,3,5H2,1H3,(H,16,17)
InChIKeySLRXSXIHHJELTK-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

N-(4-Bromo-2-methylphenyl)glycine
CID 12400005
Methyl 3-[4-[4-bromo-2-(trifluoromethyl)anilino]butoxy]propanoate
CID 90305147
Methyl 4-[4-bromo-2-(trifluoromethyl)anilino]butanoate
CID 54918668
2-[4-Bromo-2-(trifluoromethyl)anilino]propanoic acid
CID 55133425
3-[4-Bromo-2-(trifluoromethyl)anilino]butanoic acid
CID 60790643
4-[4-Bromo-2-(trifluoromethyl)anilino]butanoic acid
CID 60791113
1-[4-Bromo-2-(trifluoromethyl)anilino]butan-2-ol
CID 60883924
1-[4-Bromo-2-(trifluoromethyl)anilino]propan-2-ol
CID 60885804
3-(4-Bromo-2-methylanilino)-1,1,1-trifluoropropan-2-ol
CID 63899418
4-[4-Bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 64495044
2-[4-Bromo-2-(trifluoromethyl)anilino]butanoic acid
CID 64667964
Ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]butanoate
CID 64667965

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoic acid?
The IUPAC name of 4-(4-bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoic acid (CID 103267523) is 4-(4-bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(4-bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(4-bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoic acid is Cc1cc(Br)c(F)cc1NCC(O)CC(=O)O.
What is the InChIKey of 4-(4-bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoic acid?
The InChIKey is SLRXSXIHHJELTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO3/c1-6-2-8(12)9(13)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-(4-bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoic acid?
4-(4-bromo-5-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-(4-bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoic acid is sourced from PubChem (CID 103267523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).