3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid

C14H17F2NO3 — CID 82321057

IUPAC3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
SMILESCC(C)C(=O)N(CC(C)C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3/c1-8(2)13(18)17(7-9(3)14(19)20)12-5-4-10(15)6-11(12)16/h4-6,8-9H,7H2,1-3H3,(H,19,20)
InChIKeyJOLXASJMFQTHIN-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.67
Rot. Bonds5

About 3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid

3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid (PubChem CID 82321057) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
PubChem CID82321057
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
SMILESCC(C)C(=O)N(CC(C)C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3/c1-8(2)13(18)17(7-9(3)14(19)20)12-5-4-10(15)6-11(12)16/h4-6,8-9H,7H2,1-3H3,(H,19,20)
InChIKeyJOLXASJMFQTHIN-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2,4-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319217
3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
CID 82317344
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 124517356
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319387
3-[2-methoxy-5-methyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321051
2-(N-acetyl-2,4-difluoroanilino)acetic acid
CID 28766218
3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319216
3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321017
3-amino-N-(2,4-difluorophenyl)-N,2-dimethylpropanamide
CID 115153564
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid (CID 82321057) is 3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid is CC(C)C(=O)N(CC(C)C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid?
The InChIKey is JOLXASJMFQTHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-8(2)13(18)17(7-9(3)14(19)20)12-5-4-10(15)6-11(12)16/h4-6,8-9H,7H2,1-3H3,(H,19,20).
What are the key properties of 3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid?
3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82321057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).