4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene

C59H41Cl2F12N9O6 — CID 161211670

About 4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene

4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene (PubChem CID 161211670) has the molecular formula C59H41Cl2F12N9O6 and a molecular weight of 1270.92 g/mol. Its IUPAC name is 4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene
• PubChem CID: 161211670
• Molecular Formula: C59H41Cl2F12N9O6
• Molecular Weight: 1270.92 g/mol
• Exact Mass: 1269.24
• IUPAC Name: 4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene
• SMILES: CNc1cc(Oc2ccc(CC(=O)Cc3cccc(C(F)(F)F)c3)cc2F)ncn1.Nc1ccc(Oc2cc(Cl)ncn2)c(F)c1.O=C(Cc1cccc(C(F)(F)F)c1)Cc1ccc(Oc2cc(Cl)ncn2)c(F)c1.O=C=Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H17F4N3O2.C20H13ClF4N2O2.C10H7ClFN3O.C8H4F3NO/c1-26-19-11-20(28-12-27-19)30-18-6-5-14(10-17(18)22)9-16(29)8-13-3-2-4-15(7-13)21(23,24)25;21-18-10-19(27-11-26-18)29-17-5-4-13(9-16(17)22)8-15(28)7-12-2-1-3-14(6-12)20(23,24)25;11-9-4-10(15-5-14-9)16-8-2-1-6(13)3-7(8)12;9-8(10,11)6-2-1-3-7(4-6)12-5-13/h2-7,10-12H,8-9H2,1H3,(H,26,27,28);1-6,9-11H,7-8H2;1-5H,13H2;1-4H
• InChIKey: UWHWICBABINWEO-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 206.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.92
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene?

The IUPAC name of 4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene (CID 161211670) is 4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene.

What is the SMILES notation for 4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene?

The canonical SMILES for 4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene is CNc1cc(Oc2ccc(CC(=O)Cc3cccc(C(F)(F)F)c3)cc2F)ncn1.Nc1ccc(Oc2cc(Cl)ncn2)c(F)c1.O=C(Cc1cccc(C(F)(F)F)c1)Cc1ccc(Oc2cc(Cl)ncn2)c(F)c1.O=C=Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene?

The InChIKey is UWHWICBABINWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2.C20H13ClF4N2O2.C10H7ClFN3O.C8H4F3NO/c1-26-19-11-20(28-12-27-19)30-18-6-5-14(10-17(18)22)9-16(29)8-13-3-2-4-15(7-13)21(23,24)25;21-18-10-19(27-11-26-18)29-17-5-4-13(9-16(17)22)8-15(28)7-12-2-1-3-14(6-12)20(23,24)25;11-9-4-10(15-5-14-9)16-8-2-1-6(13)3-7(8)12;9-8(10,11)6-2-1-3-7(4-6)12-5-13/h2-7,10-12H,8-9H2,1H3,(H,26,27,28);1-6,9-11H,7-8H2;1-5H,13H2;1-4H.

What are the key properties of 4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene?

4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene has a molecular weight of 1270.92 g/mol, XLogP of 15.57, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene is sourced from PubChem (CID 161211670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).