4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid

C15H11F4NO2 — CID 59116242

IUPAC4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid
SMILESCc1c(F)c(F)c(CNc2ccc(C(=O)O)cc2)c(F)c1F
InChIInChI=1S/C15H11F4NO2/c1-7-11(16)13(18)10(14(19)12(7)17)6-20-9-4-2-8(3-5-9)15(21)22/h2-5,20H,6H2,1H3,(H,21,22)
InChIKeyJNQBEOSSNUWHBG-UHFFFAOYSA-N
MW313.25 g/mol
LogP3.86
Rot. Bonds4

About 4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid

4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid (PubChem CID 59116242) has the molecular formula C15H11F4NO2 and a molecular weight of 313.25 g/mol. Its IUPAC name is 4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid
PubChem CID59116242
Molecular FormulaC15H11F4NO2
Molecular Weight313.25 g/mol
Exact Mass313.07
IUPAC Name4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid
SMILESCc1c(F)c(F)c(CNc2ccc(C(=O)O)cc2)c(F)c1F
InChIInChI=1S/C15H11F4NO2/c1-7-11(16)13(18)10(14(19)12(7)17)6-20-9-4-2-8(3-5-9)15(21)22/h2-5,20H,6H2,1H3,(H,21,22)
InChIKeyJNQBEOSSNUWHBG-UHFFFAOYSA-N
XLogP3.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 53.86
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 4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid (CID 59116242) is 4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid is Cc1c(F)c(F)c(CNc2ccc(C(=O)O)cc2)c(F)c1F.
What is the InChIKey of 4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid?
The InChIKey is JNQBEOSSNUWHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO2/c1-7-11(16)13(18)10(14(19)12(7)17)6-20-9-4-2-8(3-5-9)15(21)22/h2-5,20H,6H2,1H3,(H,21,22).
What are the key properties of 4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid?
4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid has a molecular weight of 313.25 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 59116242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).