1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol

C28H31F4NO2 — CID 22564252

About 1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol

1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol (PubChem CID 22564252) has the molecular formula C28H31F4NO2 and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol.

Molecular Properties

• Compound Name: 1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol
• PubChem CID: 22564252
• Molecular Formula: C28H31F4NO2
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.23
• IUPAC Name: 1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol
• SMILES: CC(C)c1cccc(Oc2cccc(N(Cc3ccc(C(F)(F)F)cc3F)CC(O)C(C)C)c2)c1
• InChI: InChI=1S/C28H31F4NO2/c1-18(2)20-7-5-9-24(13-20)35-25-10-6-8-23(15-25)33(17-27(34)19(3)4)16-21-11-12-22(14-26(21)29)28(30,31)32/h5-15,18-19,27,34H,16-17H2,1-4H3
• InChIKey: BTHAAYRDLRTWNJ-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol?

The IUPAC name of 1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol (CID 22564252) is 1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol.

What is the SMILES notation for 1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol?

The canonical SMILES for 1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol is CC(C)c1cccc(Oc2cccc(N(Cc3ccc(C(F)(F)F)cc3F)CC(O)C(C)C)c2)c1.

What is the InChIKey of 1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol?

The InChIKey is BTHAAYRDLRTWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4NO2/c1-18(2)20-7-5-9-24(13-20)35-25-10-6-8-23(15-25)33(17-27(34)19(3)4)16-21-11-12-22(14-26(21)29)28(30,31)32/h5-15,18-19,27,34H,16-17H2,1-4H3.

What are the key properties of 1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol?

1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol has a molecular weight of 489.55 g/mol, XLogP of 7.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol is sourced from PubChem (CID 22564252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).