2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate

C87H55F36O22-9 — CID 157358299

IUPAC2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate
SMILESCOc1c(C(=O)[O-])cc(C)cc1C(F)(F)F.Cc1c(F)c(C(=O)[O-])c(F)c(C(F)(F)F)c1F.Cc1cc(C(=O)[O-])c(C(=O)O)c(C(F)(F)F)c1.Cc1cc(C(=O)[O-])cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1C(F)(F)F.Cc1cc(C(F)(F)F)cc(C(=O)[O-])c1C.Cc1ccc(C(=O)O)c([O-])c1.Cc1ccc(C(F)(F)F)c(C(=O)[O-])c1.Cc1cccc(C(F)(F)F)c1C(=O)[O-]
InChIInChI=1S/C12H7F9O2.C10H6F6O2.C10H7F3O4.C10H9F3O3.C10H9F3O2.C9H4F6O2.2C9H7F3O2.C8H8O3/c1-5-2-6(8(22)23)4-7(3-5)9(13,14)10(15,16)11(17,18)12(19,20)21;1-4-2-5(8(17)18)3-6(9(11,12)13)7(4)10(14,15)16;1-4-2-5(8(14)15)7(9(16)17)6(3-4)10(11,12)13;1-5-3-6(9(14)15)8(16-2)7(4-5)10(11,12)13;1-5-3-7(10(11,12)13)4-8(6(5)2)9(14)15;1-2-5(10)3(8(16)17)7(12)4(6(2)11)9(13,14)15;1-5-2-3-7(9(10,11)12)6(4-5)8(13)14;1-5-3-2-4-6(9(10,11)12)7(5)8(13)14;1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,22,23);2-3H,1H3,(H,17,18);2-3H,1H3,(H,14,15)(H,16,17);3-4H,1-2H3,(H,14,15);3-4H,1-2H3,(H,14,15);1H3,(H,16,17);2*2-4H,1H3,(H,13,14);2-4,9H,1H3,(H,10,11)/p-9
InChIKeyBIIRBMGKSDCXSE-UHFFFAOYSA-E
MW2136.30 g/mol
LogP15.14
Rot. Bonds14

About 2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate

2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate (PubChem CID 157358299) has the molecular formula C87H55F36O22-9 and a molecular weight of 2136.30 g/mol. Its IUPAC name is 2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate
PubChem CID157358299
Molecular FormulaC87H55F36O22-9
Molecular Weight2136.30 g/mol
Exact Mass2135.27
IUPAC Name2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate
SMILESCOc1c(C(=O)[O-])cc(C)cc1C(F)(F)F.Cc1c(F)c(C(=O)[O-])c(F)c(C(F)(F)F)c1F.Cc1cc(C(=O)[O-])c(C(=O)O)c(C(F)(F)F)c1.Cc1cc(C(=O)[O-])cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1C(F)(F)F.Cc1cc(C(F)(F)F)cc(C(=O)[O-])c1C.Cc1ccc(C(=O)O)c([O-])c1.Cc1ccc(C(F)(F)F)c(C(=O)[O-])c1.Cc1cccc(C(F)(F)F)c1C(=O)[O-]
InChIInChI=1S/C12H7F9O2.C10H6F6O2.C10H7F3O4.C10H9F3O3.C10H9F3O2.C9H4F6O2.2C9H7F3O2.C8H8O3/c1-5-2-6(8(22)23)4-7(3-5)9(13,14)10(15,16)11(17,18)12(19,20)21;1-4-2-5(8(17)18)3-6(9(11,12)13)7(4)10(14,15)16;1-4-2-5(8(14)15)7(9(16)17)6(3-4)10(11,12)13;1-5-3-6(9(14)15)8(16-2)7(4-5)10(11,12)13;1-5-3-7(10(11,12)13)4-8(6(5)2)9(14)15;1-2-5(10)3(8(16)17)7(12)4(6(2)11)9(13,14)15;1-5-2-3-7(9(10,11)12)6(4-5)8(13)14;1-5-3-2-4-6(9(10,11)12)7(5)8(13)14;1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,22,23);2-3H,1H3,(H,17,18);2-3H,1H3,(H,14,15)(H,16,17);3-4H,1-2H3,(H,14,15);3-4H,1-2H3,(H,14,15);1H3,(H,16,17);2*2-4H,1H3,(H,13,14);2-4,9H,1H3,(H,10,11)/p-9
InChIKeyBIIRBMGKSDCXSE-UHFFFAOYSA-E
XLogP15.14
TPSA427.93 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002136.30
LogP ≤ 515.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of 2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate (CID 157358299) is 2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for 2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate is COc1c(C(=O)[O-])cc(C)cc1C(F)(F)F.Cc1c(F)c(C(=O)[O-])c(F)c(C(F)(F)F)c1F.Cc1cc(C(=O)[O-])c(C(=O)O)c(C(F)(F)F)c1.Cc1cc(C(=O)[O-])cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1C(F)(F)F.Cc1cc(C(F)(F)F)cc(C(=O)[O-])c1C.Cc1ccc(C(=O)O)c([O-])c1.Cc1ccc(C(F)(F)F)c(C(=O)[O-])c1.Cc1cccc(C(F)(F)F)c1C(=O)[O-].
What is the InChIKey of 2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is BIIRBMGKSDCXSE-UHFFFAOYSA-E. The full InChI is InChI=1S/C12H7F9O2.C10H6F6O2.C10H7F3O4.C10H9F3O3.C10H9F3O2.C9H4F6O2.2C9H7F3O2.C8H8O3/c1-5-2-6(8(22)23)4-7(3-5)9(13,14)10(15,16)11(17,18)12(19,20)21;1-4-2-5(8(17)18)3-6(9(11,12)13)7(4)10(14,15)16;1-4-2-5(8(14)15)7(9(16)17)6(3-4)10(11,12)13;1-5-3-6(9(14)15)8(16-2)7(4-5)10(11,12)13;1-5-3-7(10(11,12)13)4-8(6(5)2)9(14)15;1-2-5(10)3(8(16)17)7(12)4(6(2)11)9(13,14)15;1-5-2-3-7(9(10,11)12)6(4-5)8(13)14;1-5-3-2-4-6(9(10,11)12)7(5)8(13)14;1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,22,23);2-3H,1H3,(H,17,18);2-3H,1H3,(H,14,15)(H,16,17);3-4H,1-2H3,(H,14,15);3-4H,1-2H3,(H,14,15);1H3,(H,16,17);2*2-4H,1H3,(H,13,14);2-4,9H,1H3,(H,10,11)/p-9.
What are the key properties of 2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate?
2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 2136.30 g/mol, XLogP of 15.14, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 157358299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).