3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid

C10H11F2NO2 — CID 115028968

IUPAC3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(CF)cc1F
InChIInChI=1S/C10H11F2NO2/c11-6-7-1-2-9(8(12)5-7)13-4-3-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyZVFIVOCNSUSGTO-UHFFFAOYSA-N
MW215.20 g/mol
LogP2.18
Rot. Bonds5

About 3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid

3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid (PubChem CID 115028968) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is 3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid
PubChem CID115028968
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(CF)cc1F
InChIInChI=1S/C10H11F2NO2/c11-6-7-1-2-9(8(12)5-7)13-4-3-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyZVFIVOCNSUSGTO-UHFFFAOYSA-N
XLogP2.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-fluoro-4-(fluoromethyl)anilino]acetic acid
CID 115022150
3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
CID 107303235
3-(5-bromo-2,4-difluoroanilino)propanoic acid
CID 102853464
3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride
CID 82253267
3-(2-bromo-4-fluoroanilino)propanoic acid
CID 28939323
4-(4-carbamoyl-2-fluoroanilino)butanoic acid
CID 43656925
2-[4-(fluoromethyl)-2-hydroxyanilino]acetic acid
CID 115021601
3-(2-bromo-5-fluoroanilino)propanoic acid
CID 107635600
3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid
CID 82246784
5-(2,4,5-trifluoroanilino)pentanoic acid
CID 62815917
3-(2-carbamoyl-4-chloroanilino)propanoic acid
CID 62492779
3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid
CID 130520765

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid (CID 115028968) is 3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid is O=C(O)CCNc1ccc(CF)cc1F.
What is the InChIKey of 3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid?
The InChIKey is ZVFIVOCNSUSGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2/c11-6-7-1-2-9(8(12)5-7)13-4-3-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15).
What are the key properties of 3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid?
3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid has a molecular weight of 215.20 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 115028968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).