2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid

C16H13F4NO2 — CID 6433107

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IUPAC2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid
SMILESCCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(=O)O)c1
InChIInChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)
InChIKeyZEXGDYFACFXQPF-UHFFFAOYSA-N
MW327.28 g/mol
LogP4.18
Rot. Bonds5

About 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid

2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid (PubChem CID 6433107) has the molecular formula C16H13F4NO2 and a molecular weight of 327.28 g/mol. Its IUPAC name is 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid
PubChem CID6433107
Molecular FormulaC16H13F4NO2
Molecular Weight327.28 g/mol
Exact Mass327.09
IUPAC Name2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid
SMILESCCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(=O)O)c1
InChIInChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)
InChIKeyZEXGDYFACFXQPF-UHFFFAOYSA-N
XLogP4.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 54.18
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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Related Compounds

Lumiracoxib
CID 151166
2-Anilinophenylacetic acid
CID 854057
2-[(2,6-Dimethylphenyl]amino]phenylacetic acid
CID 14762941
2-(2-(2-Fluorophenylamino)phenyl)acetic acid
CID 18546352
2,3,4,5-Tetrafluoro-6-[(4-methylphenyl)amino]benzoic acid
CID 4549146
Diclofenac Impurity 82
CID 9884031
[2-(2-Chloro-6-methylanilino)-5-methylphenyl]acetic acid
CID 9947934
[2-(2,6-Difluoroanilino)phenyl]acetic acid
CID 13309832
2-[2-(2,6-Difluoroanilino)-5-methylphenyl]acetic acid
CID 44451318
(R)2-[5-(2,5-Bis-trifluoromethyl-phenylamino)-4'-trifluoromethyl-biphenyl-3-yl]-4-methyl-pentanoic acid
CID 57754958
2-(2-Acetamidophenyl)acetic acid
CID 14622178
NTSR-H4 inhibitor, 3
CID 25741246

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid?
The IUPAC name of 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid (CID 6433107) is 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid.
What is the SMILES notation for 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid?
The canonical SMILES for 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid is CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(=O)O)c1.
What is the InChIKey of 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid?
The InChIKey is ZEXGDYFACFXQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23).
What are the key properties of 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid?
2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid has a molecular weight of 327.28 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid is sourced from PubChem (CID 6433107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).