1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene

C29H22F6O2 — CID 22959506

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene
SMILESCc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H22F6O2/c1-19-3-11-23(12-4-19)36-25-15-7-21(8-16-25)27(28(30,31)32,29(33,34)35)22-9-17-26(18-10-22)37-24-13-5-20(2)6-14-24/h3-18H,1-2H3
InChIKeyMQXVMEZAAVKSHA-UHFFFAOYSA-N
MW516.48 g/mol
LogP9.30
Rot. Bonds6

About 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene

1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene (PubChem CID 22959506) has the molecular formula C29H22F6O2 and a molecular weight of 516.48 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene
PubChem CID22959506
Molecular FormulaC29H22F6O2
Molecular Weight516.48 g/mol
Exact Mass516.15
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene
SMILESCc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H22F6O2/c1-19-3-11-23(12-4-19)36-25-15-7-21(8-16-25)27(28(30,31)32,29(33,34)35)22-9-17-26(18-10-22)37-24-13-5-20(2)6-14-24/h3-18H,1-2H3
InChIKeyMQXVMEZAAVKSHA-UHFFFAOYSA-N
XLogP9.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene (CID 22959506) is 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene is Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene?
The InChIKey is MQXVMEZAAVKSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O2/c1-19-3-11-23(12-4-19)36-25-15-7-21(8-16-25)27(28(30,31)32,29(33,34)35)22-9-17-26(18-10-22)37-24-13-5-20(2)6-14-24/h3-18H,1-2H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene?
1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene has a molecular weight of 516.48 g/mol, XLogP of 9.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene is sourced from PubChem (CID 22959506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).