3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid

C17H17F2NO2 — CID 82317344

IUPAC3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
SMILESCC(CN(Cc1ccccc1)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C17H17F2NO2/c1-12(17(21)22)10-20(11-13-5-3-2-4-6-13)16-8-7-14(18)9-15(16)19/h2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyDAULTDXSOVJXQO-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.69
Rot. Bonds6

About 3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid

3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid (PubChem CID 82317344) has the molecular formula C17H17F2NO2 and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
PubChem CID82317344
Molecular FormulaC17H17F2NO2
Molecular Weight305.32 g/mol
Exact Mass305.12
IUPAC Name3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
SMILESCC(CN(Cc1ccccc1)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C17H17F2NO2/c1-12(17(21)22)10-20(11-13-5-3-2-4-6-13)16-8-7-14(18)9-15(16)19/h2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyDAULTDXSOVJXQO-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317425
3-[2,4-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319217
3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid
CID 82320080
3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid
CID 82317319
3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321057
3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317397
N-benzyl-2,4-difluoro-N-methylaniline
CID 110454539
2-(N-acetyl-2,4-difluoroanilino)-N-benzyl-N-propan-2-ylacetamide
CID 113178994
3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319387
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342
3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319216

Frequently Asked Questions

What is the IUPAC name of 3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid (CID 82317344) is 3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid is CC(CN(Cc1ccccc1)c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid?
The InChIKey is DAULTDXSOVJXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO2/c1-12(17(21)22)10-20(11-13-5-3-2-4-6-13)16-8-7-14(18)9-15(16)19/h2-9,12H,10-11H2,1H3,(H,21,22).
What are the key properties of 3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid?
3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid has a molecular weight of 305.32 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82317344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).