3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid

C11H12Cl2FNO2 — CID 107573955

IUPAC3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1cc(Cl)c(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H12Cl2FNO2/c1-11(2,10(16)17)5-15-6-3-7(12)9(14)8(13)4-6/h3-4,15H,5H2,1-2H3,(H,16,17)
InChIKeyCFDZIRGERZDAHH-UHFFFAOYSA-N
MW280.13 g/mol
LogP3.66
Rot. Bonds4

About 3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid

3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid (PubChem CID 107573955) has the molecular formula C11H12Cl2FNO2 and a molecular weight of 280.13 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid
PubChem CID107573955
Molecular FormulaC11H12Cl2FNO2
Molecular Weight280.13 g/mol
Exact Mass279.02
IUPAC Name3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1cc(Cl)c(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H12Cl2FNO2/c1-11(2,10(16)17)5-15-6-3-7(12)9(14)8(13)4-6/h3-4,15H,5H2,1-2H3,(H,16,17)
InChIKeyCFDZIRGERZDAHH-UHFFFAOYSA-N
XLogP3.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol
CID 107573798
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576403
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
3-amino-N-(3,5-dichloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 107574504
3-anilino-2,2-dimethylpropanoic acid
CID 13028386
2-(3,5-dichloro-4-fluoroanilino)acetamide
CID 107573760
2-(3,5-dichloro-4-fluoroanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 103579817
2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid
CID 107575639
3-(3,5-dichloro-4-fluoroanilino)propanamide
CID 107573902
2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid
CID 79624686
3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid
CID 117420467
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid (CID 107573955) is 3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid is CC(C)(CNc1cc(Cl)c(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid?
The InChIKey is CFDZIRGERZDAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2FNO2/c1-11(2,10(16)17)5-15-6-3-7(12)9(14)8(13)4-6/h3-4,15H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid?
3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid has a molecular weight of 280.13 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 107573955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).