3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C25H28F7NO3 — CID 10142885

About 3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10142885) has the molecular formula C25H28F7NO3 and a molecular weight of 523.49 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 10142885
• Molecular Formula: C25H28F7NO3
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.20
• IUPAC Name: 3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCC2CCCCC2)c1)C(F)(F)F
• InChI: InChI=1S/C25H28F7NO3/c26-23(27)25(31,32)36-21-11-4-8-18(12-21)14-33(15-22(34)24(28,29)30)19-9-5-10-20(13-19)35-16-17-6-2-1-3-7-17/h4-5,8-13,17,22-23,34H,1-3,6-7,14-16H2
• InChIKey: HAAQJFJWWULHGI-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 10142885) is 3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCC2CCCCC2)c1)C(F)(F)F.

What is the InChIKey of 3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is HAAQJFJWWULHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F7NO3/c26-23(27)25(31,32)36-21-11-4-8-18(12-21)14-33(15-22(34)24(28,29)30)19-9-5-10-20(13-19)35-16-17-6-2-1-3-7-17/h4-5,8-13,17,22-23,34H,1-3,6-7,14-16H2.

What are the key properties of 3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 523.49 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(cyclohexylmethoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10142885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).