2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile

C39H36F6N2O2 — CID 88992321

IUPAC2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile
SMILESCCC(C)(C)c1cccc(Oc2ccc(C(c3ccc(OC(C)(CC)c4cccc(C)c4C#N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C39H36F6N2O2/c1-7-35(4,5)32-12-10-14-34(31(32)24-47)48-28-19-15-26(16-20-28)37(38(40,41)42,39(43,44)45)27-17-21-29(22-18-27)49-36(6,8-2)33-13-9-11-25(3)30(33)23-46/h9-22H,7-8H2,1-6H3
InChIKeySNELEJVWBLPTSC-UHFFFAOYSA-N
MW678.72 g/mol
LogP11.33
Rot. Bonds10

About 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile

2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile (PubChem CID 88992321) has the molecular formula C39H36F6N2O2 and a molecular weight of 678.72 g/mol. Its IUPAC name is 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile
PubChem CID88992321
Molecular FormulaC39H36F6N2O2
Molecular Weight678.72 g/mol
Exact Mass678.27
IUPAC Name2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile
SMILESCCC(C)(C)c1cccc(Oc2ccc(C(c3ccc(OC(C)(CC)c4cccc(C)c4C#N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C39H36F6N2O2/c1-7-35(4,5)32-12-10-14-34(31(32)24-47)48-28-19-15-26(16-20-28)37(38(40,41)42,39(43,44)45)27-17-21-29(22-18-27)49-36(6,8-2)33-13-9-11-25(3)30(33)23-46/h9-22H,7-8H2,1-6H3
InChIKeySNELEJVWBLPTSC-UHFFFAOYSA-N
XLogP11.33
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile?
The IUPAC name of 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile (CID 88992321) is 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile.
What is the SMILES notation for 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile?
The canonical SMILES for 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile is CCC(C)(C)c1cccc(Oc2ccc(C(c3ccc(OC(C)(CC)c4cccc(C)c4C#N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C#N.
What is the InChIKey of 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile?
The InChIKey is SNELEJVWBLPTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F6N2O2/c1-7-35(4,5)32-12-10-14-34(31(32)24-47)48-28-19-15-26(16-20-28)37(38(40,41)42,39(43,44)45)27-17-21-29(22-18-27)49-36(6,8-2)33-13-9-11-25(3)30(33)23-46/h9-22H,7-8H2,1-6H3.
What are the key properties of 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile?
2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile has a molecular weight of 678.72 g/mol, XLogP of 11.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]butan-2-yl]-6-methylbenzonitrile is sourced from PubChem (CID 88992321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).