3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid

C11H13BrFNO2 — CID 79623525

IUPAC3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C11H13BrFNO2/c1-11(2,10(15)16)6-14-9-5-7(12)3-4-8(9)13/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyAKXCDTZJDAWIGO-UHFFFAOYSA-N
MW290.13 g/mol
LogP3.11
Rot. Bonds4

About 3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid

3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid (PubChem CID 79623525) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid
PubChem CID79623525
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C11H13BrFNO2/c1-11(2,10(15)16)6-14-9-5-7(12)3-4-8(9)13/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyAKXCDTZJDAWIGO-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-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137
2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid
CID 79624686
3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropan-1-ol
CID 81414519
2-(5-bromo-2-fluoroanilino)acetic acid
CID 43555633
1-N-(5-bromo-2-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115222052
N-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanamide
CID 63939054
2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid
CID 103238968
5-bromo-N-(2,2-difluoro-2-phenylethyl)-2-fluoroaniline
CID 116788850
1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
CID 115200416
3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643930
3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
CID 115136445
3-(5-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643996

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid (CID 79623525) is 3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid is CC(C)(CNc1cc(Br)ccc1F)C(=O)O.
What is the InChIKey of 3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid?
The InChIKey is AKXCDTZJDAWIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-11(2,10(15)16)6-14-9-5-7(12)3-4-8(9)13/h3-5,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid?
3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic 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 3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79623525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).