3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol

C24H15Cl2F10NO3 — CID 10121943

About 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10121943) has the molecular formula C24H15Cl2F10NO3 and a molecular weight of 626.27 g/mol. Its IUPAC name is 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 10121943
• Molecular Formula: C24H15Cl2F10NO3
• Molecular Weight: 626.27 g/mol
• Exact Mass: 625.03
• IUPAC Name: 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: OC(CN(Oc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(F)(F)F
• InChI: InChI=1S/C24H15Cl2F10NO3/c25-18-8-7-16(11-19(18)26)39-15-5-2-4-14(10-15)37(12-20(38)22(29,30)31)40-17-6-1-3-13(9-17)21(27,28)23(32,33)24(34,35)36/h1-11,20,38H,12H2
• InChIKey: VRHJLGHGYWWLIV-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.27
LogP ≤ 5	8.80
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 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol (CID 10121943) is 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol is OC(CN(Oc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(F)(F)F.

What is the InChIKey of 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is VRHJLGHGYWWLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F10NO3/c25-18-8-7-16(11-19(18)26)39-15-5-2-4-14(10-15)37(12-20(38)22(29,30)31)40-17-6-1-3-13(9-17)21(27,28)23(32,33)24(34,35)36/h1-11,20,38H,12H2.

What are the key properties of 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol?

3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 626.27 g/mol, XLogP of 8.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10121943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).