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

C31H20F6N2O2 — CID 59165221

IUPAC2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
SMILESCc1cccc(Oc2ccc(C(c3ccc(Oc4cccc(C)c4C#N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C31H20F6N2O2/c1-19-5-3-7-27(25(19)17-38)40-23-13-9-21(10-14-23)29(30(32,33)34,31(35,36)37)22-11-15-24(16-12-22)41-28-8-4-6-20(2)26(28)18-39/h3-16H,1-2H3
InChIKeyPNIHQDZYKYUULA-UHFFFAOYSA-N
MW566.50 g/mol
LogP9.04
Rot. Bonds6

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

2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 59165221) has the molecular formula C31H20F6N2O2 and a molecular weight of 566.50 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
PubChem CID59165221
Molecular FormulaC31H20F6N2O2
Molecular Weight566.50 g/mol
Exact Mass566.14
IUPAC Name2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
SMILESCc1cccc(Oc2ccc(C(c3ccc(Oc4cccc(C)c4C#N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C31H20F6N2O2/c1-19-5-3-7-27(25(19)17-38)40-23-13-9-21(10-14-23)29(30(32,33)34,31(35,36)37)22-11-15-24(16-12-22)41-28-8-4-6-20(2)26(28)18-39/h3-16H,1-2H3
InChIKeyPNIHQDZYKYUULA-UHFFFAOYSA-N
XLogP9.04
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.50
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile?
The IUPAC name of 2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (CID 59165221) is 2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile.
What is the SMILES notation for 2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile?
The canonical SMILES for 2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile is Cc1cccc(Oc2ccc(C(c3ccc(Oc4cccc(C)c4C#N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C#N.
What is the InChIKey of 2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile?
The InChIKey is PNIHQDZYKYUULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F6N2O2/c1-19-5-3-7-27(25(19)17-38)40-23-13-9-21(10-14-23)29(30(32,33)34,31(35,36)37)22-11-15-24(16-12-22)41-28-8-4-6-20(2)26(28)18-39/h3-16H,1-2H3.
What are the key properties of 2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile?
2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile has a molecular weight of 566.50 g/mol, XLogP of 9.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 59165221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).