3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid

C11H13FINO2 — CID 79768427

IUPAC3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1ccc(F)cc1I)C(=O)O
InChIInChI=1S/C11H13FINO2/c1-11(2,10(15)16)6-14-9-4-3-7(12)5-8(9)13/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyJMALFNUCEUALRB-UHFFFAOYSA-N
MW337.13 g/mol
LogP2.95
Rot. Bonds4

About 3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid

3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid (PubChem CID 79768427) has the molecular formula C11H13FINO2 and a molecular weight of 337.13 g/mol. Its IUPAC name is 3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid
PubChem CID79768427
Molecular FormulaC11H13FINO2
Molecular Weight337.13 g/mol
Exact Mass337.00
IUPAC Name3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1ccc(F)cc1I)C(=O)O
InChIInChI=1S/C11H13FINO2/c1-11(2,10(15)16)6-14-9-4-3-7(12)5-8(9)13/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyJMALFNUCEUALRB-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoro-2-iodoanilino)acetic acid
CID 79769086
4-fluoro-2-iodo-N-(2,2,2-trifluoroethyl)aniline
CID 79769171
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
4-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
CID 79769454
2-(4-fluoro-2-iodoanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 79768847
2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid
CID 79624686
N,N-diethyl-2-(4-fluoro-2-iodoanilino)acetamide
CID 79769175
3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid
CID 79623525
N-(4-fluoro-2-iodophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 79766531
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
N-[4-[(4-fluoro-2-iodoanilino)methyl]phenyl]acetamide
CID 79768829
2-(4-fluoro-2-iodoanilino)-N-(2-methylpropyl)acetamide
CID 79769575

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid (CID 79768427) is 3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid is CC(C)(CNc1ccc(F)cc1I)C(=O)O.
What is the InChIKey of 3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid?
The InChIKey is JMALFNUCEUALRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FINO2/c1-11(2,10(15)16)6-14-9-4-3-7(12)5-8(9)13/h3-5,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid?
3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid has a molecular weight of 337.13 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79768427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).