2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid

C13H13F4NO3 — CID 62818415

IUPAC2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1cc(F)c(F)c(F)c1F)C(C)(C)C(=O)O
InChIInChI=1S/C13H13F4NO3/c1-4-18(13(2,3)12(20)21)11(19)6-5-7(14)9(16)10(17)8(6)15/h5H,4H2,1-3H3,(H,20,21)
InChIKeyLMMWLIHNYDPDGF-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.57
Rot. Bonds4

About 2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid

2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid (PubChem CID 62818415) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is 2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid
PubChem CID62818415
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1cc(F)c(F)c(F)c1F)C(C)(C)C(=O)O
InChIInChI=1S/C13H13F4NO3/c1-4-18(13(2,3)12(20)21)11(19)6-5-7(14)9(16)10(17)8(6)15/h5H,4H2,1-3H3,(H,20,21)
InChIKeyLMMWLIHNYDPDGF-UHFFFAOYSA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.57
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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Related Compounds

2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62817323
2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 114036658
2-[ethyl-(2-fluoro-4-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 102881941
2-[(2-bromo-5-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62825454
2-[(2,6-difluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 55123816
N-ethyl-2,3,4,5-tetrafluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79380809
2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107986624
2-[(2-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62823161
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 79721598
2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62818591
2-[ethyl-(5-methylfuran-3-carbonyl)amino]-2-methylpropanoic acid
CID 114818973

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid (CID 62818415) is 2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid is CCN(C(=O)c1cc(F)c(F)c(F)c1F)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is LMMWLIHNYDPDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-4-18(13(2,3)12(20)21)11(19)6-5-7(14)9(16)10(17)8(6)15/h5H,4H2,1-3H3,(H,20,21).
What are the key properties of 2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid?
2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 307.24 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62818415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).