2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid

C101H87ClF18N12O14 — CID 157124545

IUPAC2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid
SMILESCC(=O)CC(C)=O.COc1nc(C)cc(C(F)(F)F)c1C#N.COc1nc(C)cc(C(F)(F)F)c1CCC(=O)c1ccc(Oc2ccccc2)cc1.COc1nc(C)cc(C(F)(F)F)c1CCC(=O)c1ccc(Oc2ccccc2)cc1.COc1nc(C)cc(C(F)(F)F)c1CN.Cc1cc(C(F)(F)F)c(C#N)c(=O)[nH]1.Cc1cc(C(F)(F)F)c(C#N)c(Cl)n1.O=C(O)c1ccc(Oc2ccccc2)cc1.[C-]#[N+]CC#N
InChIInChI=1S/2C23H20F3NO3.C13H10O3.C9H11F3N2O.C9H7F3N2O.C8H4ClF3N2.C8H5F3N2O.C5H8O2.C3H2N2/c2*1-15-14-20(23(24,25)26)19(22(27-15)29-2)12-13-21(28)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;2*1-5-3-7(9(10,11)12)6(4-13)8(14-5)15-2;1-4-2-6(8(10,11)12)5(3-13)7(9)14-4;1-4-2-6(8(9,10)11)5(3-12)7(14)13-4;1-4(6)3-5(2)7;1-5-3-2-4/h2*3-11,14H,12-13H2,1-2H3;1-9H,(H,14,15);3H,4,13H2,1-2H3;3H,1-2H3;2H,1H3;2H,1H3,(H,13,14);3H2,1-2H3;3H2
InChIKeyAIJAQEMUUGOOFC-UHFFFAOYSA-N
MW2070.29 g/mol
LogP24.88
Rot. Bonds22

About 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid

2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid (PubChem CID 157124545) has the molecular formula C101H87ClF18N12O14 and a molecular weight of 2070.29 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid.

Molecular Properties

Compound Name2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid
PubChem CID157124545
Molecular FormulaC101H87ClF18N12O14
Molecular Weight2070.29 g/mol
Exact Mass2068.59
IUPAC Name2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid
SMILESCC(=O)CC(C)=O.COc1nc(C)cc(C(F)(F)F)c1C#N.COc1nc(C)cc(C(F)(F)F)c1CCC(=O)c1ccc(Oc2ccccc2)cc1.COc1nc(C)cc(C(F)(F)F)c1CCC(=O)c1ccc(Oc2ccccc2)cc1.COc1nc(C)cc(C(F)(F)F)c1CN.Cc1cc(C(F)(F)F)c(C#N)c(=O)[nH]1.Cc1cc(C(F)(F)F)c(C#N)c(Cl)n1.O=C(O)c1ccc(Oc2ccccc2)cc1.[C-]#[N+]CC#N
InChIInChI=1S/2C23H20F3NO3.C13H10O3.C9H11F3N2O.C9H7F3N2O.C8H4ClF3N2.C8H5F3N2O.C5H8O2.C3H2N2/c2*1-15-14-20(23(24,25)26)19(22(27-15)29-2)12-13-21(28)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;2*1-5-3-7(9(10,11)12)6(4-13)8(14-5)15-2;1-4-2-6(8(10,11)12)5(3-13)7(9)14-4;1-4-2-6(8(9,10)11)5(3-12)7(14)13-4;1-4(6)3-5(2)7;1-5-3-2-4/h2*3-11,14H,12-13H2,1-2H3;1-9H,(H,14,15);3H,4,13H2,1-2H3;3H,1-2H3;2H,1H3;2H,1H3,(H,13,14);3H2,1-2H3;3H2
InChIKeyAIJAQEMUUGOOFC-UHFFFAOYSA-N
XLogP24.88
TPSA393.04 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002070.29
LogP ≤ 524.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid with MolForge

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Related Compounds

4-[4-(2-aminopropan-2-yl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile
CID 158041777
benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(4-cyanophenyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(4-cyanophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;2,6-dichloropyridine-4-carbonitrile
CID 167661789

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid?
The IUPAC name of 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid (CID 157124545) is 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid.
What is the SMILES notation for 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid?
The canonical SMILES for 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid is CC(=O)CC(C)=O.COc1nc(C)cc(C(F)(F)F)c1C#N.COc1nc(C)cc(C(F)(F)F)c1CCC(=O)c1ccc(Oc2ccccc2)cc1.COc1nc(C)cc(C(F)(F)F)c1CCC(=O)c1ccc(Oc2ccccc2)cc1.COc1nc(C)cc(C(F)(F)F)c1CN.Cc1cc(C(F)(F)F)c(C#N)c(=O)[nH]1.Cc1cc(C(F)(F)F)c(C#N)c(Cl)n1.O=C(O)c1ccc(Oc2ccccc2)cc1.[C-]#[N+]CC#N.
What is the InChIKey of 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid?
The InChIKey is AIJAQEMUUGOOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H20F3NO3.C13H10O3.C9H11F3N2O.C9H7F3N2O.C8H4ClF3N2.C8H5F3N2O.C5H8O2.C3H2N2/c2*1-15-14-20(23(24,25)26)19(22(27-15)29-2)12-13-21(28)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;2*1-5-3-7(9(10,11)12)6(4-13)8(14-5)15-2;1-4-2-6(8(10,11)12)5(3-13)7(9)14-4;1-4-2-6(8(9,10)11)5(3-12)7(14)13-4;1-4(6)3-5(2)7;1-5-3-2-4/h2*3-11,14H,12-13H2,1-2H3;1-9H,(H,14,15);3H,4,13H2,1-2H3;3H,1-2H3;2H,1H3;2H,1H3,(H,13,14);3H2,1-2H3;3H2.
What are the key properties of 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid?
2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid has a molecular weight of 2070.29 g/mol, XLogP of 24.88, 22 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-isocyanoacetonitrile;2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]methanamine;bis(3-[2-methoxy-6-methyl-4-(trifluoromethyl)-3-pyridinyl]-1-(4-phenoxyphenyl)propan-1-one);6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;pentane-2,4-dione;4-phenoxybenzoic acid is sourced from PubChem (CID 157124545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).