2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid

C11H12F3NO3 — CID 115353116

IUPAC2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid
SMILESCCC(Nc1ccc(OC(F)F)c(F)c1)C(=O)O
InChIInChI=1S/C11H12F3NO3/c1-2-8(10(16)17)15-6-3-4-9(7(12)5-6)18-11(13)14/h3-5,8,11,15H,2H2,1H3,(H,16,17)
InChIKeyDAYYHWUSCRQJOS-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.70
Rot. Bonds6

About 2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid

2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid (PubChem CID 115353116) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid
PubChem CID115353116
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid
SMILESCCC(Nc1ccc(OC(F)F)c(F)c1)C(=O)O
InChIInChI=1S/C11H12F3NO3/c1-2-8(10(16)17)15-6-3-4-9(7(12)5-6)18-11(13)14/h3-5,8,11,15H,2H2,1H3,(H,16,17)
InChIKeyDAYYHWUSCRQJOS-UHFFFAOYSA-N
XLogP2.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.70
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

N-[4-(difluoromethoxy)-3-fluorophenyl]propanamide
CID 61062106
2-(4-fluoro-3-methylanilino)butanoic acid
CID 64670151
2-(3-carbamoyl-4-fluoroanilino)butanoic acid
CID 115352673
4-(difluoromethoxy)-3-fluoro-N-propylaniline
CID 60942479
2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid
CID 115352494
2-amino-N-[4-(difluoromethoxy)-3-fluorophenyl]-3-methylpentanamide;hydrochloride
CID 119734387
2-(3-ethoxy-4-methoxyanilino)butanoic acid
CID 115352840
2-chloro-N-[4-(difluoromethoxy)-3-fluorophenyl]acetamide
CID 60807874
4-(difluoromethoxy)-3-fluoro-N-[1-(furan-2-yl)propyl]aniline
CID 62633256
2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid
CID 103996497
1-[4-(difluoromethoxy)-3-fluorophenyl]-3-propan-2-ylurea
CID 47261837
2-[[4-(difluoromethoxy)-3-fluorophenyl]sulfonylamino]hexanoic acid
CID 120606777

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid?
The IUPAC name of 2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid (CID 115353116) is 2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid.
What is the SMILES notation for 2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid?
The canonical SMILES for 2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid is CCC(Nc1ccc(OC(F)F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid?
The InChIKey is DAYYHWUSCRQJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-2-8(10(16)17)15-6-3-4-9(7(12)5-6)18-11(13)14/h3-5,8,11,15H,2H2,1H3,(H,16,17).
What are the key properties of 2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid?
2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid has a molecular weight of 263.21 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid is sourced from PubChem (CID 115353116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).