3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

C24H24Cl2F7NO3 — CID 90301068

About 3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 90301068) has the molecular formula C24H24Cl2F7NO3 and a molecular weight of 578.35 g/mol. Its IUPAC name is 3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 90301068
• Molecular Formula: C24H24Cl2F7NO3
• Molecular Weight: 578.35 g/mol
• Exact Mass: 577.10
• IUPAC Name: 3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
• SMILES: OC(CNC(c1cccc(Oc2cccc(Cl)c2Cl)c1)C1CCCC(OC(F)(F)C(F)F)C1)C(F)(F)F
• InChI: InChI=1S/C24H24Cl2F7NO3/c25-17-8-3-9-18(20(17)26)36-15-6-1-4-13(10-15)21(34-12-19(35)23(29,30)31)14-5-2-7-16(11-14)37-24(32,33)22(27)28/h1,3-4,6,8-10,14,16,19,21-22,34-35H,2,5,7,11-12H2
• InChIKey: AIKOBTJZGCMPSI-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.35
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
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-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (CID 90301068) is 3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is OC(CNC(c1cccc(Oc2cccc(Cl)c2Cl)c1)C1CCCC(OC(F)(F)C(F)F)C1)C(F)(F)F.

What is the InChIKey of 3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is AIKOBTJZGCMPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F7NO3/c25-17-8-3-9-18(20(17)26)36-15-6-1-4-13(10-15)21(34-12-19(35)23(29,30)31)14-5-2-7-16(11-14)37-24(32,33)22(27)28/h1,3-4,6,8-10,14,16,19,21-22,34-35H,2,5,7,11-12H2.

What are the key properties of 3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 578.35 g/mol, XLogP of 7.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-(2,3-dichlorophenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 90301068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).