(2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C27H26F7NO2 — CID 54370963

About (2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

(2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 54370963) has the molecular formula C27H26F7NO2 and a molecular weight of 529.50 g/mol. Its IUPAC name is (2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 54370963
• Molecular Formula: C27H26F7NO2
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.19
• IUPAC Name: (2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: CC(C)(C)c1cccc(Oc2cccc(N(Cc3ccc(C(F)(F)F)cc3F)C[C@@H](O)C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H26F7NO2/c1-25(2,3)18-6-4-8-21(12-18)37-22-9-5-7-20(14-22)35(16-24(36)27(32,33)34)15-17-10-11-19(13-23(17)28)26(29,30)31/h4-14,24,36H,15-16H2,1-3H3/t24-/m1/s1
• InChIKey: UTDVLPURLWIURS-XMMPIXPASA-N
• XLogP: 7.86
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of (2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 54370963) is (2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for (2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for (2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is CC(C)(C)c1cccc(Oc2cccc(N(Cc3ccc(C(F)(F)F)cc3F)C[C@@H](O)C(F)(F)F)c2)c1.

What is the InChIKey of (2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is UTDVLPURLWIURS-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26F7NO2/c1-25(2,3)18-6-4-8-21(12-18)37-22-9-5-7-20(14-22)35(16-24(36)27(32,33)34)15-17-10-11-19(13-23(17)28)26(29,30)31/h4-14,24,36H,15-16H2,1-3H3/t24-/m1/s1.

What are the key properties of (2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

(2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 529.50 g/mol, XLogP of 7.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 54370963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).