3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid

C12H15F2NO3 — CID 115136445

IUPAC3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
SMILESCOc1cc(F)c(NCC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C12H15F2NO3/c1-12(2,11(16)17)6-15-9-4-8(14)10(18-3)5-7(9)13/h4-5,15H,6H2,1-3H3,(H,16,17)
InChIKeyXMARSCAADFHYDQ-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.50
Rot. Bonds5

About 3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid

3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid (PubChem CID 115136445) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
PubChem CID115136445
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
SMILESCOc1cc(F)c(NCC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C12H15F2NO3/c1-12(2,11(16)17)6-15-9-4-8(14)10(18-3)5-7(9)13/h4-5,15H,6H2,1-3H3,(H,16,17)
InChIKeyXMARSCAADFHYDQ-UHFFFAOYSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid
CID 79624686
2,5-difluoro-4-methoxy-N-(2,2,2-trifluoroethyl)aniline
CID 115257699
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107
2-(2,5-difluoro-4-methoxyanilino)ethanol
CID 82648067
1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine
CID 115200419
N-(chloromethyl)-2,5-difluoro-4-methoxyaniline
CID 115262759
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid
CID 79623525
3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
CID 79628845
3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid
CID 115136415
4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122086650
(2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 119812870

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid (CID 115136445) is 3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid is COc1cc(F)c(NCC(C)(C)C(=O)O)cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid?
The InChIKey is XMARSCAADFHYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-12(2,11(16)17)6-15-9-4-8(14)10(18-3)5-7(9)13/h4-5,15H,6H2,1-3H3,(H,16,17).
What are the key properties of 3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid?
3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid has a molecular weight of 259.25 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115136445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).