5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid

C12H8F7NO3 — CID 4768380

IUPAC5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid
SMILESO=C(O)CCCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C12H8F7NO3/c13-7-6(12(17,18)19)8(14)10(16)11(9(7)15)20-4(21)2-1-3-5(22)23/h1-3H2,(H,20,21)(H,22,23)
InChIKeyGNKPTLNYBYVYMO-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.46
Rot. Bonds5

About 5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid

5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid (PubChem CID 4768380) has the molecular formula C12H8F7NO3 and a molecular weight of 347.19 g/mol. Its IUPAC name is 5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid
PubChem CID4768380
Molecular FormulaC12H8F7NO3
Molecular Weight347.19 g/mol
Exact Mass347.04
IUPAC Name5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid
SMILESO=C(O)CCCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C12H8F7NO3/c13-7-6(12(17,18)19)8(14)10(16)11(9(7)15)20-4(21)2-1-3-5(22)23/h1-3H2,(H,20,21)(H,22,23)
InChIKeyGNKPTLNYBYVYMO-UHFFFAOYSA-N
XLogP3.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid?
The IUPAC name of 5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid (CID 4768380) is 5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid is O=C(O)CCCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid?
The InChIKey is GNKPTLNYBYVYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7NO3/c13-7-6(12(17,18)19)8(14)10(16)11(9(7)15)20-4(21)2-1-3-5(22)23/h1-3H2,(H,20,21)(H,22,23).
What are the key properties of 5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid?
5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid has a molecular weight of 347.19 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid is sourced from PubChem (CID 4768380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).