4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile

C31H16F6N6O2 — CID 134578709

IUPAC4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C#N)c(C#N)c4)c(N)c3)(C(F)(F)F)C(F)(F)F)cc2N)cc1C#N
InChIInChI=1S/C31H16F6N6O2/c32-30(33,34)29(31(35,36)37,21-3-7-27(25(42)11-21)44-23-5-1-17(13-38)19(9-23)15-40)22-4-8-28(26(43)12-22)45-24-6-2-18(14-39)20(10-24)16-41/h1-12H,42-43H2
InChIKeyQOUGAFGLVXPZHM-UHFFFAOYSA-N
MW618.50 g/mol
LogP7.33
Rot. Bonds6

About 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile

4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 134578709) has the molecular formula C31H16F6N6O2 and a molecular weight of 618.50 g/mol. Its IUPAC name is 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
PubChem CID134578709
Molecular FormulaC31H16F6N6O2
Molecular Weight618.50 g/mol
Exact Mass618.12
IUPAC Name4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C#N)c(C#N)c4)c(N)c3)(C(F)(F)F)C(F)(F)F)cc2N)cc1C#N
InChIInChI=1S/C31H16F6N6O2/c32-30(33,34)29(31(35,36)37,21-3-7-27(25(42)11-21)44-23-5-1-17(13-38)19(9-23)15-40)22-4-8-28(26(43)12-22)45-24-6-2-18(14-39)20(10-24)16-41/h1-12H,42-43H2
InChIKeyQOUGAFGLVXPZHM-UHFFFAOYSA-N
XLogP7.33
TPSA165.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.50
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
CID 166451827
4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile
CID 82000455
4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine
CID 141166403
4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile
CID 107280443
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
2-(4-methylphenoxy)-5-(trifluoromethyl)aniline
CID 4189535
4-(2-amino-5-fluorophenoxy)-2-(trifluoromethyl)benzonitrile
CID 43363934
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
CID 142771220
2-(3-chloro-4-fluorophenoxy)-5-(trifluoromethyl)aniline
CID 26189386
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
[4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate
CID 139646310

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile (CID 134578709) is 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C#N)c(C#N)c4)c(N)c3)(C(F)(F)F)C(F)(F)F)cc2N)cc1C#N.
What is the InChIKey of 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is QOUGAFGLVXPZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F6N6O2/c32-30(33,34)29(31(35,36)37,21-3-7-27(25(42)11-21)44-23-5-1-17(13-38)19(9-23)15-40)22-4-8-28(26(43)12-22)45-24-6-2-18(14-39)20(10-24)16-41/h1-12H,42-43H2.
What are the key properties of 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile?
4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 618.50 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 134578709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).