1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol

C20H12F9N3O — CID 118307643

About 1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol (PubChem CID 118307643) has the molecular formula C20H12F9N3O and a molecular weight of 481.32 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol
• PubChem CID: 118307643
• Molecular Formula: C20H12F9N3O
• Molecular Weight: 481.32 g/mol
• Exact Mass: 481.08
• IUPAC Name: 1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol
• SMILES: OC(c1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C20H12F9N3O/c21-18(22,23)15-8-9-30-16(32-15)31-14-3-1-2-12(10-14)11-4-6-13(7-5-11)17(33,19(24,25)26)20(27,28)29/h1-10,33H,(H,30,31,32)
• InChIKey: QWXUCYGBPGKCDO-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.32
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol?

The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol (CID 118307643) is 1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol?

The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol is OC(c1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol?

The InChIKey is QWXUCYGBPGKCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F9N3O/c21-18(22,23)15-8-9-30-16(32-15)31-14-3-1-2-12(10-14)11-4-6-13(7-5-11)17(33,19(24,25)26)20(27,28)29/h1-10,33H,(H,30,31,32).

What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol?

1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol has a molecular weight of 481.32 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 118307643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).