4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid

C10H6F5NO3 — CID 6612355

IUPAC4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C10H6F5NO3/c11-9(12,10(13,14)15)8(19)16-6-3-1-5(2-4-6)7(17)18/h1-4H,(H,16,19)(H,17,18)
InChIKeyZQDHKYUQWHFJRN-UHFFFAOYSA-N
MW283.15 g/mol
LogP2.52
Rot. Bonds3

About 4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid

4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid (PubChem CID 6612355) has the molecular formula C10H6F5NO3 and a molecular weight of 283.15 g/mol. Its IUPAC name is 4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid.

Molecular Properties

Compound Name4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid
PubChem CID6612355
Molecular FormulaC10H6F5NO3
Molecular Weight283.15 g/mol
Exact Mass283.03
IUPAC Name4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C10H6F5NO3/c11-9(12,10(13,14)15)8(19)16-6-3-1-5(2-4-6)7(17)18/h1-4H,(H,16,19)(H,17,18)
InChIKeyZQDHKYUQWHFJRN-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.15
LogP ≤ 52.52
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

2,2,3,3,3-pentafluoro-N-(4-fluorophenyl)propanamide
CID 532140
N-(4-bromophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 532144
4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid
CID 14154841
2,2,3,3,3-pentafluoro-N-(4-sulfamoylphenyl)propanamide
CID 91742405
N-(4-acetylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748500
2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide
CID 9556
N-(3,4-dichlorophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 14274634
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
N-(3,5-difluorophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 114038120
4-[(2,2-difluoroacetyl)amino]benzoic acid
CID 103513089
N-(4-bromo-3-fluorophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 114037844
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-phenylnonanamide
CID 3421010

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid?
The IUPAC name of 4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid (CID 6612355) is 4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid.
What is the SMILES notation for 4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid?
The canonical SMILES for 4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid is O=C(O)c1ccc(NC(=O)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid?
The InChIKey is ZQDHKYUQWHFJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5NO3/c11-9(12,10(13,14)15)8(19)16-6-3-1-5(2-4-6)7(17)18/h1-4H,(H,16,19)(H,17,18).
What are the key properties of 4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid?
4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid has a molecular weight of 283.15 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid is sourced from PubChem (CID 6612355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).