2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid

C16H10F5NO3 — CID 126822242

IUPAC2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H10F5NO3/c17-15(18,16(19,20)21)10-7-5-9(6-8-10)13(23)22-12-4-2-1-3-11(12)14(24)25/h1-8H,(H,22,23)(H,24,25)
InChIKeyUIZKEGJRLOORGK-UHFFFAOYSA-N
MW359.25 g/mol
LogP4.29
Rot. Bonds4

About 2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid

2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid (PubChem CID 126822242) has the molecular formula C16H10F5NO3 and a molecular weight of 359.25 g/mol. Its IUPAC name is 2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid
PubChem CID126822242
Molecular FormulaC16H10F5NO3
Molecular Weight359.25 g/mol
Exact Mass359.06
IUPAC Name2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H10F5NO3/c17-15(18,16(19,20)21)10-7-5-9(6-8-10)13(23)22-12-4-2-1-3-11(12)14(24)25/h1-8H,(H,22,23)(H,24,25)
InChIKeyUIZKEGJRLOORGK-UHFFFAOYSA-N
XLogP4.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[(4-hydroxybenzoyl)amino]benzoic acid
CID 143368686
2-[(4-methoxybenzoyl)amino]benzoic acid
CID 721421
bis(2-benzamidobenzoic acid);piperazine
CID 3045073
2-[(4-cyclopropylbenzoyl)amino]benzoic acid
CID 126822246
2-[(4-pyrrol-1-ylbenzoyl)amino]benzoic acid
CID 45340861
2-[(6-fluoropyridine-3-carbonyl)amino]benzoic acid
CID 63977827
2-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209935
2-[(3,5-dimethylbenzoyl)amino]benzoic acid
CID 16771715
2-(pyrimidine-5-carbonylamino)benzoic acid
CID 110466857
2-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 63194782
2-benzamidobenzamide
CID 702115
4-[(2-iodophenyl)carbamoyl]benzoic acid
CID 43386509

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid (CID 126822242) is 2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid?
The InChIKey is UIZKEGJRLOORGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5NO3/c17-15(18,16(19,20)21)10-7-5-9(6-8-10)13(23)22-12-4-2-1-3-11(12)14(24)25/h1-8H,(H,22,23)(H,24,25).
What are the key properties of 2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid?
2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid has a molecular weight of 359.25 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 126822242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).