2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid

C12H12F5NO2 — CID 79789387

IUPAC2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid
SMILESCCC(C)(NCc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C12H12F5NO2/c1-3-12(2,11(19)20)18-4-5-6(13)8(15)10(17)9(16)7(5)14/h18H,3-4H2,1-2H3,(H,19,20)
InChIKeyJPCGNAMPVHQXLF-UHFFFAOYSA-N
MW297.22 g/mol
LogP2.72
Rot. Bonds5

About 2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid

2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid (PubChem CID 79789387) has the molecular formula C12H12F5NO2 and a molecular weight of 297.22 g/mol. Its IUPAC name is 2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid
PubChem CID79789387
Molecular FormulaC12H12F5NO2
Molecular Weight297.22 g/mol
Exact Mass297.08
IUPAC Name2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid
SMILESCCC(C)(NCc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C12H12F5NO2/c1-3-12(2,11(19)20)18-4-5-6(13)8(15)10(17)9(16)7(5)14/h18H,3-4H2,1-2H3,(H,19,20)
InChIKeyJPCGNAMPVHQXLF-UHFFFAOYSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 52.72
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-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid (CID 79789387) is 2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid is CCC(C)(NCc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid?
The InChIKey is JPCGNAMPVHQXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2/c1-3-12(2,11(19)20)18-4-5-6(13)8(15)10(17)9(16)7(5)14/h18H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid?
2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid has a molecular weight of 297.22 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]butanoic acid is sourced from PubChem (CID 79789387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).