4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile

C29H16F6N2O2 — CID 102482739

IUPAC4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C#N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H16F6N2O2/c30-28(31,32)27(29(33,34)35,21-5-13-25(14-6-21)38-23-9-1-19(17-36)2-10-23)22-7-15-26(16-8-22)39-24-11-3-20(18-37)4-12-24/h1-16H
InChIKeyPKDTYUGVDMOMPO-UHFFFAOYSA-N
MW538.45 g/mol
LogP8.43
Rot. Bonds6

About 4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile

4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile (PubChem CID 102482739) has the molecular formula C29H16F6N2O2 and a molecular weight of 538.45 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile
PubChem CID102482739
Molecular FormulaC29H16F6N2O2
Molecular Weight538.45 g/mol
Exact Mass538.11
IUPAC Name4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C#N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H16F6N2O2/c30-28(31,32)27(29(33,34)35,21-5-13-25(14-6-21)38-23-9-1-19(17-36)2-10-23)22-7-15-26(16-8-22)39-24-11-3-20(18-37)4-12-24/h1-16H
InChIKeyPKDTYUGVDMOMPO-UHFFFAOYSA-N
XLogP8.43
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile (CID 102482739) is 4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C#N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile?
The InChIKey is PKDTYUGVDMOMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6N2O2/c30-28(31,32)27(29(33,34)35,21-5-13-25(14-6-21)38-23-9-1-19(17-36)2-10-23)22-7-15-26(16-8-22)39-24-11-3-20(18-37)4-12-24/h1-16H.
What are the key properties of 4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile?
4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile has a molecular weight of 538.45 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-cyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzonitrile is sourced from PubChem (CID 102482739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).