4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C56H54BBrCl6F3N8O8P — CID 167554476

IUPAC4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cn1cc(C(=O)Nc2ccc(Cc3ccc(F)c(Cl)c3)cn2)ccc1=O.Cn1cc(C(=O)O)ccc1=O.Fc1ccc(CBr)cc1Cl.Nc1ccc(Cc2ccc(F)c(Cl)c2)cn1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C19H15ClFN3O2.C12H10ClFN2.C11H17BN2O2.C7H5BrClF.C7H7NO3.Cl3OP/c1-24-11-14(4-7-18(24)25)19(26)23-17-6-3-13(10-22-17)8-12-2-5-16(21)15(20)9-12;13-10-6-8(1-3-11(10)14)5-9-2-4-12(15)16-7-9;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-4-5-1-2-7(10)6(9)3-5;1-8-4-5(7(10)11)2-3-6(8)9;1-5(2,3)4/h2-7,9-11H,8H2,1H3,(H,22,23,26);1-4,6-7H,5H2,(H2,15,16);5-7H,1-4H3,(H2,13,14);1-3H,4H2;2-4H,1H3,(H,10,11);
InChIKeyCVFNROJWRCZFPY-UHFFFAOYSA-N
MW1358.50 g/mol
LogP13.69
Rot. Bonds9

About 4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 167554476) has the molecular formula C56H54BBrCl6F3N8O8P and a molecular weight of 1358.50 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID167554476
Molecular FormulaC56H54BBrCl6F3N8O8P
Molecular Weight1358.50 g/mol
Exact Mass1354.12
IUPAC Name4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cn1cc(C(=O)Nc2ccc(Cc3ccc(F)c(Cl)c3)cn2)ccc1=O.Cn1cc(C(=O)O)ccc1=O.Fc1ccc(CBr)cc1Cl.Nc1ccc(Cc2ccc(F)c(Cl)c2)cn1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C19H15ClFN3O2.C12H10ClFN2.C11H17BN2O2.C7H5BrClF.C7H7NO3.Cl3OP/c1-24-11-14(4-7-18(24)25)19(26)23-17-6-3-13(10-22-17)8-12-2-5-16(21)15(20)9-12;13-10-6-8(1-3-11(10)14)5-9-2-4-12(15)16-7-9;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-4-5-1-2-7(10)6(9)3-5;1-8-4-5(7(10)11)2-3-6(8)9;1-5(2,3)4/h2-7,9-11H,8H2,1H3,(H,22,23,26);1-4,6-7H,5H2,(H2,15,16);5-7H,1-4H3,(H2,13,14);1-3H,4H2;2-4H,1H3,(H,10,11);
InChIKeyCVFNROJWRCZFPY-UHFFFAOYSA-N
XLogP13.69
TPSA236.64 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001358.50
LogP ≤ 513.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 167554476) is 4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cn1cc(C(=O)Nc2ccc(Cc3ccc(F)c(Cl)c3)cn2)ccc1=O.Cn1cc(C(=O)O)ccc1=O.Fc1ccc(CBr)cc1Cl.Nc1ccc(Cc2ccc(F)c(Cl)c2)cn1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is CVFNROJWRCZFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O2.C12H10ClFN2.C11H17BN2O2.C7H5BrClF.C7H7NO3.Cl3OP/c1-24-11-14(4-7-18(24)25)19(26)23-17-6-3-13(10-22-17)8-12-2-5-16(21)15(20)9-12;13-10-6-8(1-3-11(10)14)5-9-2-4-12(15)16-7-9;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-4-5-1-2-7(10)6(9)3-5;1-8-4-5(7(10)11)2-3-6(8)9;1-5(2,3)4/h2-7,9-11H,8H2,1H3,(H,22,23,26);1-4,6-7H,5H2,(H2,15,16);5-7H,1-4H3,(H2,13,14);1-3H,4H2;2-4H,1H3,(H,10,11);.
What are the key properties of 4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1358.50 g/mol, XLogP of 13.69, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-chloro-1-fluorobenzene;5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridine-3-carboxamide;1-methyl-6-oxopyridine-3-carboxylic acid;phosphoryl trichloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 167554476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).