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

C11H9F4NO3 — CID 61262064

IUPAC2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid
SMILESCC(C)(NC(=O)c1cc(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C11H9F4NO3/c1-11(2,10(18)19)16-9(17)4-3-5(12)7(14)8(15)6(4)13/h3H,1-2H3,(H,16,17)(H,18,19)
InChIKeyIHGRSEVDNISWHH-UHFFFAOYSA-N
MW279.19 g/mol
LogP1.84
Rot. Bonds3

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

2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid (PubChem CID 61262064) has the molecular formula C11H9F4NO3 and a molecular weight of 279.19 g/mol. Its IUPAC name is 2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid
PubChem CID61262064
Molecular FormulaC11H9F4NO3
Molecular Weight279.19 g/mol
Exact Mass279.05
IUPAC Name2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid
SMILESCC(C)(NC(=O)c1cc(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C11H9F4NO3/c1-11(2,10(18)19)16-9(17)4-3-5(12)7(14)8(15)6(4)13/h3H,1-2H3,(H,16,17)(H,18,19)
InChIKeyIHGRSEVDNISWHH-UHFFFAOYSA-N
XLogP1.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 51.84
H-Bond Donors ≤ 52
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-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid (CID 61262064) is 2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid is CC(C)(NC(=O)c1cc(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid?
The InChIKey is IHGRSEVDNISWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4NO3/c1-11(2,10(18)19)16-9(17)4-3-5(12)7(14)8(15)6(4)13/h3H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid?
2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid has a molecular weight of 279.19 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 61262064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).