1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

C57H58BBrF6N10O7 — CID 167548237

IUPAC1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1ccc(Cc2ccc(NC(=O)c3ccc(=O)n(C)n3)nc2)cc1.Cn1nc(C(=O)O)ccc1=O.FC(F)(F)c1ccc(CBr)cc1.Nc1ccc(Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C19H18N4O2.C13H11F3N2.C11H17BN2O2.C8H6BrF3.C6H6N2O3/c1-13-3-5-14(6-4-13)11-15-7-9-17(20-12-15)21-19(25)16-8-10-18(24)23(2)22-16;14-13(15,16)11-4-1-9(2-5-11)7-10-3-6-12(17)18-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;9-5-6-1-3-7(4-2-6)8(10,11)12;1-8-5(9)3-2-4(7-8)6(10)11/h3-10,12H,11H2,1-2H3,(H,20,21,25);1-6,8H,7H2,(H2,17,18);5-7H,1-4H3,(H2,13,14);1-4H,5H2;2-3H,1H3,(H,10,11)
InChIKeyCBMJJXYYZQJPNG-UHFFFAOYSA-N
MW1199.86 g/mol
LogP9.64
Rot. Bonds9

About 1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (PubChem CID 167548237) has the molecular formula C57H58BBrF6N10O7 and a molecular weight of 1199.86 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
PubChem CID167548237
Molecular FormulaC57H58BBrF6N10O7
Molecular Weight1199.86 g/mol
Exact Mass1198.37
IUPAC Name1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1ccc(Cc2ccc(NC(=O)c3ccc(=O)n(C)n3)nc2)cc1.Cn1nc(C(=O)O)ccc1=O.FC(F)(F)c1ccc(CBr)cc1.Nc1ccc(Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C19H18N4O2.C13H11F3N2.C11H17BN2O2.C8H6BrF3.C6H6N2O3/c1-13-3-5-14(6-4-13)11-15-7-9-17(20-12-15)21-19(25)16-8-10-18(24)23(2)22-16;14-13(15,16)11-4-1-9(2-5-11)7-10-3-6-12(17)18-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;9-5-6-1-3-7(4-2-6)8(10,11)12;1-8-5(9)3-2-4(7-8)6(10)11/h3-10,12H,11H2,1-2H3,(H,20,21,25);1-6,8H,7H2,(H2,17,18);5-7H,1-4H3,(H2,13,14);1-4H,5H2;2-3H,1H3,(H,10,11)
InChIKeyCBMJJXYYZQJPNG-UHFFFAOYSA-N
XLogP9.64
TPSA245.35 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.86
LogP ≤ 59.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The IUPAC name of 1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (CID 167548237) is 1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for 1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for 1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1ccc(Cc2ccc(NC(=O)c3ccc(=O)n(C)n3)nc2)cc1.Cn1nc(C(=O)O)ccc1=O.FC(F)(F)c1ccc(CBr)cc1.Nc1ccc(Cc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The InChIKey is CBMJJXYYZQJPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2.C13H11F3N2.C11H17BN2O2.C8H6BrF3.C6H6N2O3/c1-13-3-5-14(6-4-13)11-15-7-9-17(20-12-15)21-19(25)16-8-10-18(24)23(2)22-16;14-13(15,16)11-4-1-9(2-5-11)7-10-3-6-12(17)18-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;9-5-6-1-3-7(4-2-6)8(10,11)12;1-8-5(9)3-2-4(7-8)6(10)11/h3-10,12H,11H2,1-2H3,(H,20,21,25);1-6,8H,7H2,(H2,17,18);5-7H,1-4H3,(H2,13,14);1-4H,5H2;2-3H,1H3,(H,10,11).
What are the key properties of 1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine has a molecular weight of 1199.86 g/mol, XLogP of 9.64, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(trifluoromethyl)benzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 167548237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).