3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid

C13H15F2NO2 — CID 82319613

IUPAC3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid
SMILESC=C(C)CN(CCC(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C13H15F2NO2/c1-9(2)8-16(6-5-13(17)18)12-7-10(14)3-4-11(12)15/h3-4,7H,1,5-6,8H2,2H3,(H,17,18)
InChIKeyRHAAIEDPRDTOOT-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.82
Rot. Bonds6

About 3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid

3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid (PubChem CID 82319613) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid
PubChem CID82319613
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid
SMILESC=C(C)CN(CCC(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C13H15F2NO2/c1-9(2)8-16(6-5-13(17)18)12-7-10(14)3-4-11(12)15/h3-4,7H,1,5-6,8H2,2H3,(H,17,18)
InChIKeyRHAAIEDPRDTOOT-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[N-[3-(dimethylamino)propyl]-2,5-difluoroanilino]propanoic acid
CID 82320001
3-(N-acetyl-2,4-difluoroanilino)propanoic acid
CID 28764816
3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319216
3-[N-[3-(dimethylamino)propyl]-2,4-difluoroanilino]propanoic acid
CID 82320002
3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919
3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid
CID 84754002
2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid
CID 114473132
3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319387
2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde
CID 43312933
N-(2,5-difluorophenyl)-N-methyl-3-oxobutanamide
CID 115176272
3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319541
3-[4-fluoro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319647

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid?
The IUPAC name of 3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid (CID 82319613) is 3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid?
The canonical SMILES for 3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid is C=C(C)CN(CCC(=O)O)c1cc(F)ccc1F.
What is the InChIKey of 3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid?
The InChIKey is RHAAIEDPRDTOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-9(2)8-16(6-5-13(17)18)12-7-10(14)3-4-11(12)15/h3-4,7H,1,5-6,8H2,2H3,(H,17,18).
What are the key properties of 3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid?
3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid has a molecular weight of 255.26 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid is sourced from PubChem (CID 82319613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).