2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone

C25H28F6N2O4 — CID 87719605

About 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone

2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone (PubChem CID 87719605) has the molecular formula C25H28F6N2O4 and a molecular weight of 534.50 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone
• PubChem CID: 87719605
• Molecular Formula: C25H28F6N2O4
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone
• SMILES: CNC1CCC(NCc2cc(-c3ccc(C(=O)C(F)(F)F)cc3)ccc2OC)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O2.C2HF3O2/c1-27-19-8-10-20(11-9-19)28-14-18-13-17(7-12-21(18)30-2)15-3-5-16(6-4-15)22(29)23(24,25)26;3-2(4,5)1(6)7/h3-7,12-13,19-20,27-28H,8-11,14H2,1-2H3;(H,6,7)
• InChIKey: ITBRHDHBIWAUCC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone?

The IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone (CID 87719605) is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone.

What is the SMILES notation for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone?

The canonical SMILES for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone is CNC1CCC(NCc2cc(-c3ccc(C(=O)C(F)(F)F)cc3)ccc2OC)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone?

The InChIKey is ITBRHDHBIWAUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2.C2HF3O2/c1-27-19-8-10-20(11-9-19)28-14-18-13-17(7-12-21(18)30-2)15-3-5-16(6-4-15)22(29)23(24,25)26;3-2(4,5)1(6)7/h3-7,12-13,19-20,27-28H,8-11,14H2,1-2H3;(H,6,7).

What are the key properties of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone?

2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone has a molecular weight of 534.50 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 87719605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).