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

C12H15BrFNO2 — CID 107591918

IUPAC3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid
SMILESCc1cc(F)c(Br)cc1NC(C)C(C)C(=O)O
InChIInChI=1S/C12H15BrFNO2/c1-6-4-10(14)9(13)5-11(6)15-8(3)7(2)12(16)17/h4-5,7-8,15H,1-3H3,(H,16,17)
InChIKeyCEULJIIHRUGZOI-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.42
Rot. Bonds4

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

3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid (PubChem CID 107591918) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid
PubChem CID107591918
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid
SMILESCc1cc(F)c(Br)cc1NC(C)C(C)C(=O)O
InChIInChI=1S/C12H15BrFNO2/c1-6-4-10(14)9(13)5-11(6)15-8(3)7(2)12(16)17/h4-5,7-8,15H,1-3H3,(H,16,17)
InChIKeyCEULJIIHRUGZOI-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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Related Compounds

5-bromo-N-(1,1-difluoropropan-2-yl)-4-fluoro-2-methylaniline
CID 107591486
2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
CID 103267519
4-bromo-N-(1,1-difluoropropan-2-yl)-5-fluoro-2-methylaniline
CID 102870136
2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592265
(2S)-2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592355
2-N-(5-bromo-4-fluoro-2-methylphenyl)propane-1,2-diamine
CID 107591558
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 107591742
3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid
CID 79397954
ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate
CID 107591791
(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107593230
2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid
CID 103267499
methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate
CID 107592927

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid?
The IUPAC name of 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid (CID 107591918) is 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid?
The canonical SMILES for 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid is Cc1cc(F)c(Br)cc1NC(C)C(C)C(=O)O.
What is the InChIKey of 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid?
The InChIKey is CEULJIIHRUGZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-6-4-10(14)9(13)5-11(6)15-8(3)7(2)12(16)17/h4-5,7-8,15H,1-3H3,(H,16,17).
What are the key properties of 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid?
3-(5-bromo-4-fluoro-2-methylanilino)-2-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 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid is sourced from PubChem (CID 107591918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).