1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene

C24H14F12O4 — CID 91446574

IUPAC1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene
SMILESCOc1cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)c(OC)cc1-c1cc(OC(F)(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C24H14F12O4/c1-37-19-10-16(14-8-12(39-23(31,32)33)4-6-18(14)40-24(34,35)36)20(38-2)9-15(19)13-7-11(21(25,26)27)3-5-17(13)22(28,29)30/h3-10H,1-2H3
InChIKeyHCNLSMCOZWZCAD-UHFFFAOYSA-N
MW594.35 g/mol
LogP8.87
Rot. Bonds6

About 1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene

1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene (PubChem CID 91446574) has the molecular formula C24H14F12O4 and a molecular weight of 594.35 g/mol. Its IUPAC name is 1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene
PubChem CID91446574
Molecular FormulaC24H14F12O4
Molecular Weight594.35 g/mol
Exact Mass594.07
IUPAC Name1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene
SMILESCOc1cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)c(OC)cc1-c1cc(OC(F)(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C24H14F12O4/c1-37-19-10-16(14-8-12(39-23(31,32)33)4-6-18(14)40-24(34,35)36)20(38-2)9-15(19)13-7-11(21(25,26)27)3-5-17(13)22(28,29)30/h3-10H,1-2H3
InChIKeyHCNLSMCOZWZCAD-UHFFFAOYSA-N
XLogP8.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.35
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene?
The IUPAC name of 1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene (CID 91446574) is 1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene.
What is the SMILES notation for 1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene?
The canonical SMILES for 1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene is COc1cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)c(OC)cc1-c1cc(OC(F)(F)F)ccc1OC(F)(F)F.
What is the InChIKey of 1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene?
The InChIKey is HCNLSMCOZWZCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F12O4/c1-37-19-10-16(14-8-12(39-23(31,32)33)4-6-18(14)40-24(34,35)36)20(38-2)9-15(19)13-7-11(21(25,26)27)3-5-17(13)22(28,29)30/h3-10H,1-2H3.
What are the key properties of 1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene?
1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene has a molecular weight of 594.35 g/mol, XLogP of 8.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis(trifluoromethoxy)phenyl]-4-[2,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene is sourced from PubChem (CID 91446574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).