3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C105H98F8N16O12S — CID 158181940

IUPAC3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCC(C)c1cc(/N=N/c2cccc(C(=O)O)c2)c(F)cc1F.CC(C)c1ccc(F)c(/N=N/c2cccc(C(=O)O)c2)c1.CC(C)c1ccc(F)c(/N=N/c2cccc(C(=O)O)c2)c1.CC(C)c1cccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)c1.CC(C)c1cncc(NNc2cncc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)c2)c1.Cc1cc(F)c(/N=N/c2cccc(C(=O)O)c2)cc1C(C)C
InChIInChI=1S/C23H21F3N6S.C17H17FN2O2.C17H16N2O4.C16H14F2N2O2.2C16H15FN2O2/c1-14(2)15-6-19(11-27-9-15)31-32-20-7-16(10-28-12-20)21-13-33-22(30-21)29-18-5-3-4-17(8-18)23(24,25)26;1-10(2)14-9-16(15(18)7-11(14)3)20-19-13-6-4-5-12(8-13)17(21)22;1-10(2)11-4-3-5-14(7-11)18-19-15-8-12(16(20)21)6-13(9-15)17(22)23;1-9(2)12-7-15(14(18)8-13(12)17)20-19-11-5-3-4-10(6-11)16(21)22;2*1-10(2)11-6-7-14(17)15(9-11)19-18-13-5-3-4-12(8-13)16(20)21/h3-14,31-32H,1-2H3,(H,29,30);4-10H,1-3H3,(H,21,22);3-10H,1-2H3,(H,20,21)(H,22,23);3-9H,1-2H3,(H,21,22);2*3-10H,1-2H3,(H,20,21)/b;20-19+;19-18+;20-19+;2*19-18+
InChIKeyFYRUWQUDTKUZOC-XVNODEMPSA-N
MW1960.09 g/mol
LogP32.25
Rot. Bonds28

About 3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 158181940) has the molecular formula C105H98F8N16O12S and a molecular weight of 1960.09 g/mol. Its IUPAC name is 3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID158181940
Molecular FormulaC105H98F8N16O12S
Molecular Weight1960.09 g/mol
Exact Mass1958.71
IUPAC Name3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCC(C)c1cc(/N=N/c2cccc(C(=O)O)c2)c(F)cc1F.CC(C)c1ccc(F)c(/N=N/c2cccc(C(=O)O)c2)c1.CC(C)c1ccc(F)c(/N=N/c2cccc(C(=O)O)c2)c1.CC(C)c1cccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)c1.CC(C)c1cncc(NNc2cncc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)c2)c1.Cc1cc(F)c(/N=N/c2cccc(C(=O)O)c2)cc1C(C)C
InChIInChI=1S/C23H21F3N6S.C17H17FN2O2.C17H16N2O4.C16H14F2N2O2.2C16H15FN2O2/c1-14(2)15-6-19(11-27-9-15)31-32-20-7-16(10-28-12-20)21-13-33-22(30-21)29-18-5-3-4-17(8-18)23(24,25)26;1-10(2)14-9-16(15(18)7-11(14)3)20-19-13-6-4-5-12(8-13)17(21)22;1-10(2)11-4-3-5-14(7-11)18-19-15-8-12(16(20)21)6-13(9-15)17(22)23;1-9(2)12-7-15(14(18)8-13(12)17)20-19-11-5-3-4-10(6-11)16(21)22;2*1-10(2)11-6-7-14(17)15(9-11)19-18-13-5-3-4-12(8-13)16(20)21/h3-14,31-32H,1-2H3,(H,29,30);4-10H,1-3H3,(H,21,22);3-10H,1-2H3,(H,20,21)(H,22,23);3-9H,1-2H3,(H,21,22);2*3-10H,1-2H3,(H,20,21)/b;20-19+;19-18+;20-19+;2*19-18+
InChIKeyFYRUWQUDTKUZOC-XVNODEMPSA-N
XLogP32.25
TPSA422.16 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001960.09
LogP ≤ 532.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine with MolForge

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Related Compounds

4-(2-aminophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;1,2-bis[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]hydrazine;3-[[2,4-difluoro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]diazenyl]benzoic acid;3-[[2-fluoro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]diazenyl]benzoic acid;5-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid;2-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline
CID 162129368

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 158181940) is 3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CC(C)c1cc(/N=N/c2cccc(C(=O)O)c2)c(F)cc1F.CC(C)c1ccc(F)c(/N=N/c2cccc(C(=O)O)c2)c1.CC(C)c1ccc(F)c(/N=N/c2cccc(C(=O)O)c2)c1.CC(C)c1cccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)c1.CC(C)c1cncc(NNc2cncc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)c2)c1.Cc1cc(F)c(/N=N/c2cccc(C(=O)O)c2)cc1C(C)C.
What is the InChIKey of 3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is FYRUWQUDTKUZOC-XVNODEMPSA-N. The full InChI is InChI=1S/C23H21F3N6S.C17H17FN2O2.C17H16N2O4.C16H14F2N2O2.2C16H15FN2O2/c1-14(2)15-6-19(11-27-9-15)31-32-20-7-16(10-28-12-20)21-13-33-22(30-21)29-18-5-3-4-17(8-18)23(24,25)26;1-10(2)14-9-16(15(18)7-11(14)3)20-19-13-6-4-5-12(8-13)17(21)22;1-10(2)11-4-3-5-14(7-11)18-19-15-8-12(16(20)21)6-13(9-15)17(22)23;1-9(2)12-7-15(14(18)8-13(12)17)20-19-11-5-3-4-10(6-11)16(21)22;2*1-10(2)11-6-7-14(17)15(9-11)19-18-13-5-3-4-12(8-13)16(20)21/h3-14,31-32H,1-2H3,(H,29,30);4-10H,1-3H3,(H,21,22);3-10H,1-2H3,(H,20,21)(H,22,23);3-9H,1-2H3,(H,21,22);2*3-10H,1-2H3,(H,20,21)/b;20-19+;19-18+;20-19+;2*19-18+.
What are the key properties of 3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 1960.09 g/mol, XLogP of 32.25, 28 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid;3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid;bis(3-[(2-fluoro-5-propan-2-ylphenyl)diazenyl]benzoic acid);5-[(3-propan-2-ylphenyl)diazenyl]benzene-1,3-dicarboxylic acid;4-[5-[2-(5-propan-2-yl-3-pyridinyl)hydrazinyl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 158181940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).