4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid

C104H95F14N7O37 — CID 162089638

About 4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid

4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid (PubChem CID 162089638) has the molecular formula C104H95F14N7O37 and a molecular weight of 2300.89 g/mol. Its IUPAC name is 4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid.

Molecular Properties

• Compound Name: 4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid
• PubChem CID: 162089638
• Molecular Formula: C104H95F14N7O37
• Molecular Weight: 2300.89 g/mol
• Exact Mass: 2299.55
• IUPAC Name: 4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid
• SMILES: C=C(C)C(=O)O.C=C(F)C(=O)O.C=Cc1ccc(C(=O)O)cc1.CC(=O)C(=O)O.CC(C)(C(=O)O)C(F)(F)F.CC(C)(C(=O)O)C(F)(F)F.COc1cc(C(=O)O)ccn1.Cc1ccc(C(=O)O)cc1.O=C(O)C(F)(F)F.O=C(O)CC(F)(F)F.O=C(O)CCc1ccccc1.O=C(O)c1cc[nH]c(=O)c1.O=C(O)c1ccc2ccc3cccc4ccc1c2c34.O=C(O)c1ccnc(F)c1.O=C(O)c1ccncc1.[C-]#[N+]C(=C)C(=O)O.[C-]#[N+]c1cc(C(=O)O)ccn1
• InChI: InChI=1S/C17H10O2.C9H8O2.C9H10O2.C8H8O2.C7H4N2O2.C7H7NO3.C6H4FNO2.C6H5NO3.C6H5NO2.2C5H7F3O2.C4H3NO2.C4H6O2.C3H3F3O2.C3H3FO2.C3H4O3.C2HF3O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-2-7-3-5-8(6-4-7)9(10)11;10-9(11)7-6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)8(9)10;1-8-6-4-5(7(10)11)2-3-9-6;1-11-6-4-5(7(9)10)2-3-8-6;7-5-3-4(6(9)10)1-2-8-5;8-5-3-4(6(9)10)1-2-7-5;8-6(9)5-1-3-7-4-2-5;2*1-4(2,3(9)10)5(6,7)8;1-3(5-2)4(6)7;1-3(2)4(5)6;4-3(5,6)1-2(7)8;2*1-2(4)3(5)6;3-2(4,5)1(6)7/h1-9H,(H,18,19);2-6H,1H2,(H,10,11);1-5H,6-7H2,(H,10,11);2-5H,1H3,(H,9,10);2-4H,(H,10,11);2-4H,1H3,(H,9,10);1-3H,(H,9,10);1-3H,(H,7,8)(H,9,10);1-4H,(H,8,9);2*1-2H3,(H,9,10);1H2,(H,6,7);1H2,2H3,(H,5,6);1H2,(H,7,8);1H2,(H,5,6);1H3,(H,5,6);(H,6,7)
• InChIKey: XMXREZCRHSUWJC-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 753.54 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2300.89
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid?

The IUPAC name of 4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid (CID 162089638) is 4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid.

What is the SMILES notation for 4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid?

The canonical SMILES for 4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid is C=C(C)C(=O)O.C=C(F)C(=O)O.C=Cc1ccc(C(=O)O)cc1.CC(=O)C(=O)O.CC(C)(C(=O)O)C(F)(F)F.CC(C)(C(=O)O)C(F)(F)F.COc1cc(C(=O)O)ccn1.Cc1ccc(C(=O)O)cc1.O=C(O)C(F)(F)F.O=C(O)CC(F)(F)F.O=C(O)CCc1ccccc1.O=C(O)c1cc[nH]c(=O)c1.O=C(O)c1ccc2ccc3cccc4ccc1c2c34.O=C(O)c1ccnc(F)c1.O=C(O)c1ccncc1.[C-]#[N+]C(=C)C(=O)O.[C-]#[N+]c1cc(C(=O)O)ccn1.

What is the InChIKey of 4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid?

The InChIKey is XMXREZCRHSUWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O2.C9H8O2.C9H10O2.C8H8O2.C7H4N2O2.C7H7NO3.C6H4FNO2.C6H5NO3.C6H5NO2.2C5H7F3O2.C4H3NO2.C4H6O2.C3H3F3O2.C3H3FO2.C3H4O3.C2HF3O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-2-7-3-5-8(6-4-7)9(10)11;10-9(11)7-6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)8(9)10;1-8-6-4-5(7(10)11)2-3-9-6;1-11-6-4-5(7(9)10)2-3-8-6;7-5-3-4(6(9)10)1-2-8-5;8-5-3-4(6(9)10)1-2-7-5;8-6(9)5-1-3-7-4-2-5;2*1-4(2,3(9)10)5(6,7)8;1-3(5-2)4(6)7;1-3(2)4(5)6;4-3(5,6)1-2(7)8;2*1-2(4)3(5)6;3-2(4,5)1(6)7/h1-9H,(H,18,19);2-6H,1H2,(H,10,11);1-5H,6-7H2,(H,10,11);2-5H,1H3,(H,9,10);2-4H,(H,10,11);2-4H,1H3,(H,9,10);1-3H,(H,9,10);1-3H,(H,7,8)(H,9,10);1-4H,(H,8,9);2*1-2H3,(H,9,10);1H2,(H,6,7);1H2,2H3,(H,5,6);1H2,(H,7,8);1H2,(H,5,6);1H3,(H,5,6);(H,6,7).

What are the key properties of 4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid?

4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid has a molecular weight of 2300.89 g/mol, XLogP of 19.94, 20 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;2-fluoropyridine-4-carboxylic acid;2-isocyanoprop-2-enoic acid;2-isocyanopyridine-4-carboxylic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;2-methylprop-2-enoic acid;2-oxopropanoic acid;2-oxo-1H-pyridine-4-carboxylic acid;3-phenylpropanoic acid;pyrene-1-carboxylic acid;pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 162089638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).