1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene

C26H21F9O3 — CID 18935891

IUPAC1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene
SMILESCC(c1ccc(OC(F)(F)CF)cc1)(c1ccc(OC(F)(F)CF)cc1)c1ccc(OC(F)(F)CF)cc1
InChIInChI=1S/C26H21F9O3/c1-23(17-2-8-20(9-3-17)36-24(30,31)14-27,18-4-10-21(11-5-18)37-25(32,33)15-28)19-6-12-22(13-7-19)38-26(34,35)16-29/h2-13H,14-16H2,1H3
InChIKeyXXOWZDHLTHBXHY-UHFFFAOYSA-N
MW552.43 g/mol
LogP7.86
Rot. Bonds12

About 1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene

1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene (PubChem CID 18935891) has the molecular formula C26H21F9O3 and a molecular weight of 552.43 g/mol. Its IUPAC name is 1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene
PubChem CID18935891
Molecular FormulaC26H21F9O3
Molecular Weight552.43 g/mol
Exact Mass552.13
IUPAC Name1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene
SMILESCC(c1ccc(OC(F)(F)CF)cc1)(c1ccc(OC(F)(F)CF)cc1)c1ccc(OC(F)(F)CF)cc1
InChIInChI=1S/C26H21F9O3/c1-23(17-2-8-20(9-3-17)36-24(30,31)14-27,18-4-10-21(11-5-18)37-25(32,33)15-28)19-6-12-22(13-7-19)38-26(34,35)16-29/h2-13H,14-16H2,1H3
InChIKeyXXOWZDHLTHBXHY-UHFFFAOYSA-N
XLogP7.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.43
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene?
The IUPAC name of 1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene (CID 18935891) is 1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene is CC(c1ccc(OC(F)(F)CF)cc1)(c1ccc(OC(F)(F)CF)cc1)c1ccc(OC(F)(F)CF)cc1.
What is the InChIKey of 1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene?
The InChIKey is XXOWZDHLTHBXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F9O3/c1-23(17-2-8-20(9-3-17)36-24(30,31)14-27,18-4-10-21(11-5-18)37-25(32,33)15-28)19-6-12-22(13-7-19)38-26(34,35)16-29/h2-13H,14-16H2,1H3.
What are the key properties of 1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene?
1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene has a molecular weight of 552.43 g/mol, XLogP of 7.86, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene is sourced from PubChem (CID 18935891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).