2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid

C15H11F4NO2 — CID 87848457

IUPAC2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid
SMILESCc1ccc(C(F)(F)N(F)c2ccccc2C(=O)O)c(F)c1
InChIInChI=1S/C15H11F4NO2/c1-9-6-7-11(12(16)8-9)15(17,18)20(19)13-5-3-2-4-10(13)14(21)22/h2-8H,1H3,(H,21,22)
InChIKeyIEYNEBBDZPCODS-UHFFFAOYSA-N
MW313.25 g/mol
LogP4.27
Rot. Bonds4

About 2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid

2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid (PubChem CID 87848457) has the molecular formula C15H11F4NO2 and a molecular weight of 313.25 g/mol. Its IUPAC name is 2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid.

Molecular Properties

Compound Name2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid
PubChem CID87848457
Molecular FormulaC15H11F4NO2
Molecular Weight313.25 g/mol
Exact Mass313.07
IUPAC Name2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid
SMILESCc1ccc(C(F)(F)N(F)c2ccccc2C(=O)O)c(F)c1
InChIInChI=1S/C15H11F4NO2/c1-9-6-7-11(12(16)8-9)15(17,18)20(19)13-5-3-2-4-10(13)14(21)22/h2-8H,1H3,(H,21,22)
InChIKeyIEYNEBBDZPCODS-UHFFFAOYSA-N
XLogP4.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid?
The IUPAC name of 2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid (CID 87848457) is 2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid.
What is the SMILES notation for 2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid?
The canonical SMILES for 2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid is Cc1ccc(C(F)(F)N(F)c2ccccc2C(=O)O)c(F)c1.
What is the InChIKey of 2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid?
The InChIKey is IEYNEBBDZPCODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO2/c1-9-6-7-11(12(16)8-9)15(17,18)20(19)13-5-3-2-4-10(13)14(21)22/h2-8H,1H3,(H,21,22).
What are the key properties of 2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid?
2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid has a molecular weight of 313.25 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid is sourced from PubChem (CID 87848457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).