(2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol

C25H16F13NO3 — CID 10290109

About (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol

(2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol (PubChem CID 10290109) has the molecular formula C25H16F13NO3 and a molecular weight of 625.38 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
• PubChem CID: 10290109
• Molecular Formula: C25H16F13NO3
• Molecular Weight: 625.38 g/mol
• Exact Mass: 625.09
• IUPAC Name: (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
• SMILES: O[C@@H](CN(Oc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(F)(F)F
• InChI: InChI=1S/C25H16F13NO3/c26-21(27,24(34,35)25(36,37)38)14-4-1-9-19(10-14)42-39(13-20(40)23(31,32)33)16-6-3-8-18(12-16)41-17-7-2-5-15(11-17)22(28,29)30/h1-12,20,40H,13H2/t20-/m0/s1
• InChIKey: HZVACBVVMBNXBG-FQEVSTJZSA-N
• XLogP: 8.51
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.38
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol?

The IUPAC name of (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol (CID 10290109) is (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol.

What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol?

The canonical SMILES for (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol is O[C@@H](CN(Oc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(F)(F)F.

What is the InChIKey of (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol?

The InChIKey is HZVACBVVMBNXBG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H16F13NO3/c26-21(27,24(34,35)25(36,37)38)14-4-1-9-19(10-14)42-39(13-20(40)23(31,32)33)16-6-3-8-18(12-16)41-17-7-2-5-15(11-17)22(28,29)30/h1-12,20,40H,13H2/t20-/m0/s1.

What are the key properties of (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol?

(2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol has a molecular weight of 625.38 g/mol, XLogP of 8.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol is sourced from PubChem (CID 10290109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).