2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid

C12H10F5NO3 — CID 62817966

IUPAC2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid
SMILESCN(C(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)(C)C(=O)O
InChIInChI=1S/C12H10F5NO3/c1-12(2,11(20)21)18(3)10(19)4-5(13)7(15)9(17)8(16)6(4)14/h1-3H3,(H,20,21)
InChIKeyZANSYZCDMCVCFP-UHFFFAOYSA-N
MW311.21 g/mol
LogP2.32
Rot. Bonds3

About 2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid

2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid (PubChem CID 62817966) has the molecular formula C12H10F5NO3 and a molecular weight of 311.21 g/mol. Its IUPAC name is 2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid
PubChem CID62817966
Molecular FormulaC12H10F5NO3
Molecular Weight311.21 g/mol
Exact Mass311.06
IUPAC Name2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid
SMILESCN(C(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)(C)C(=O)O
InChIInChI=1S/C12H10F5NO3/c1-12(2,11(20)21)18(3)10(19)4-5(13)7(15)9(17)8(16)6(4)14/h1-3H3,(H,20,21)
InChIKeyZANSYZCDMCVCFP-UHFFFAOYSA-N
XLogP2.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid (CID 62817966) is 2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid is CN(C(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid?
The InChIKey is ZANSYZCDMCVCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NO3/c1-12(2,11(20)21)18(3)10(19)4-5(13)7(15)9(17)8(16)6(4)14/h1-3H3,(H,20,21).
What are the key properties of 2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid?
2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid has a molecular weight of 311.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 62817966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).