3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C26H22F7NO2 — CID 10186000

About 3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10186000) has the molecular formula C26H22F7NO2 and a molecular weight of 513.45 g/mol. Its IUPAC name is 3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 10186000
• Molecular Formula: C26H22F7NO2
• Molecular Weight: 513.45 g/mol
• Exact Mass: 513.15
• IUPAC Name: 3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: OC(CN(Cc1cc(C(F)(F)F)ccc1F)c1cccc(Oc2cccc(C3CC3)c2)c1)C(F)(F)F
• InChI: InChI=1S/C26H22F7NO2/c27-23-10-9-19(25(28,29)30)11-18(23)14-34(15-24(35)26(31,32)33)20-4-2-6-22(13-20)36-21-5-1-3-17(12-21)16-7-8-16/h1-6,9-13,16,24,35H,7-8,14-15H2
• InChIKey: LVAMQOVPLHWUKV-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 10186000) is 3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is OC(CN(Cc1cc(C(F)(F)F)ccc1F)c1cccc(Oc2cccc(C3CC3)c2)c1)C(F)(F)F.

What is the InChIKey of 3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is LVAMQOVPLHWUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7NO2/c27-23-10-9-19(25(28,29)30)11-18(23)14-34(15-24(35)26(31,32)33)20-4-2-6-22(13-20)36-21-5-1-3-17(12-21)16-7-8-16/h1-6,9-13,16,24,35H,7-8,14-15H2.

What are the key properties of 3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 513.45 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10186000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).