2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid

C11H13BrFNO2 — CID 103252685

IUPAC2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1ccc(Br)c(F)c1)C(=O)O
InChIInChI=1S/C11H13BrFNO2/c1-6(2)10(11(15)16)14-7-3-4-8(12)9(13)5-7/h3-6,10,14H,1-2H3,(H,15,16)
InChIKeyDAEZOIKQRJHNGN-UHFFFAOYSA-N
MW290.13 g/mol
LogP3.11
Rot. Bonds4

About 2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid

2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid (PubChem CID 103252685) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid
PubChem CID103252685
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1ccc(Br)c(F)c1)C(=O)O
InChIInChI=1S/C11H13BrFNO2/c1-6(2)10(11(15)16)14-7-3-4-8(12)9(13)5-7/h3-6,10,14H,1-2H3,(H,15,16)
InChIKeyDAEZOIKQRJHNGN-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-fluoro-N-(3-methylbutan-2-yl)aniline
CID 65436900
2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid
CID 107275406
3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114898654
2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
CID 103267519
2-(4-bromo-3-fluoroanilino)-N-tert-butylpropanamide
CID 65437707
2-(4-bromo-3-fluoroanilino)-N-propylpropanamide
CID 65437335
2-amino-N-(4-bromo-3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119280061
3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821308
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
2-(4-bromo-3-fluoroanilino)-N-(2-methoxyethyl)propanamide
CID 65437332
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid (CID 103252685) is 2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid is CC(C)C(Nc1ccc(Br)c(F)c1)C(=O)O.
What is the InChIKey of 2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid?
The InChIKey is DAEZOIKQRJHNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-6(2)10(11(15)16)14-7-3-4-8(12)9(13)5-7/h3-6,10,14H,1-2H3,(H,15,16).
What are the key properties of 2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid?
2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid has a molecular weight of 290.13 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid is sourced from PubChem (CID 103252685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).