dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene

C45H34Cl2F10N10O4 — CID 157400246

About dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene

dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene (PubChem CID 157400246) has the molecular formula C45H34Cl2F10N10O4 and a molecular weight of 1039.72 g/mol. Its IUPAC name is dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene.

Molecular Properties

• Compound Name: dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene
• PubChem CID: 157400246
• Molecular Formula: C45H34Cl2F10N10O4
• Molecular Weight: 1039.72 g/mol
• Exact Mass: 1038.20
• IUPAC Name: dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene
• SMILES: ClCCl.NCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12.O=C(NCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12)Nc1ccccc1.O=C=Nc1ccccc1
• InChI: InChI=1S/C22H16F5N5O2.C15H11F5N4O.C7H5NO.CH2Cl2/c23-21(24,13-28-20(33)29-16-4-2-1-3-5-16)19-31-30-18-11-8-15(12-32(18)19)14-6-9-17(10-7-14)34-22(25,26)27;16-14(17,8-21)13-23-22-12-6-3-10(7-24(12)13)9-1-4-11(5-2-9)25-15(18,19)20;9-6-8-7-4-2-1-3-5-7;2-1-3/h1-12H,13H2,(H2,28,29,33);1-7H,8,21H2;1-5H;1H2
• InChIKey: BNBLEHZSAQULPS-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 175.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.72
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene?

The IUPAC name of dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene (CID 157400246) is dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene.

What is the SMILES notation for dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene?

The canonical SMILES for dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene is ClCCl.NCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12.O=C(NCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12)Nc1ccccc1.O=C=Nc1ccccc1.

What is the InChIKey of dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene?

The InChIKey is BNBLEHZSAQULPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N5O2.C15H11F5N4O.C7H5NO.CH2Cl2/c23-21(24,13-28-20(33)29-16-4-2-1-3-5-16)19-31-30-18-11-8-15(12-32(18)19)14-6-9-17(10-7-14)34-22(25,26)27;16-14(17,8-21)13-23-22-12-6-3-10(7-24(12)13)9-1-4-11(5-2-9)25-15(18,19)20;9-6-8-7-4-2-1-3-5-7;2-1-3/h1-12H,13H2,(H2,28,29,33);1-7H,8,21H2;1-5H;1H2.

What are the key properties of dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene?

dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene has a molecular weight of 1039.72 g/mol, XLogP of 11.63, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine;1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea;isocyanatobenzene is sourced from PubChem (CID 157400246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).