4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile

C23H9F4N5 — CID 163289957

IUPAC4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)cc(-c2nc(-c3ccccc3)nc(-c3cc(F)c(C#N)c(F)c3)n2)cc1F
InChIInChI=1S/C23H9F4N5/c24-17-6-13(7-18(25)15(17)10-28)22-30-21(12-4-2-1-3-5-12)31-23(32-22)14-8-19(26)16(11-29)20(27)9-14/h1-9H
InChIKeyIXDNWDUKVUHHGD-UHFFFAOYSA-N
MW431.35 g/mol
LogP5.17
Rot. Bonds3

About 4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile

4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile (PubChem CID 163289957) has the molecular formula C23H9F4N5 and a molecular weight of 431.35 g/mol. Its IUPAC name is 4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile
PubChem CID163289957
Molecular FormulaC23H9F4N5
Molecular Weight431.35 g/mol
Exact Mass431.08
IUPAC Name4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)cc(-c2nc(-c3ccccc3)nc(-c3cc(F)c(C#N)c(F)c3)n2)cc1F
InChIInChI=1S/C23H9F4N5/c24-17-6-13(7-18(25)15(17)10-28)22-30-21(12-4-2-1-3-5-12)31-23(32-22)14-8-19(26)16(11-29)20(27)9-14/h1-9H
InChIKeyIXDNWDUKVUHHGD-UHFFFAOYSA-N
XLogP5.17
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.35
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-fluorobenzonitrile
CID 134476233
2,3-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1,4-dicarbonitrile
CID 158089522
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065
2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 168837004
6,7-difluoro-1,3-diphenylnaphthalene-2-carbonitrile
CID 154635041
4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
CID 134317916
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134320998
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 169296947
3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile
CID 138515632
2,4-diphenyl-6-[3-phenyl-5-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 126704955
2,6-difluoro-4-(4-methylphenyl)benzonitrile
CID 20714839

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile (CID 163289957) is 4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile is N#Cc1c(F)cc(-c2nc(-c3ccccc3)nc(-c3cc(F)c(C#N)c(F)c3)n2)cc1F.
What is the InChIKey of 4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile?
The InChIKey is IXDNWDUKVUHHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H9F4N5/c24-17-6-13(7-18(25)15(17)10-28)22-30-21(12-4-2-1-3-5-12)31-23(32-22)14-8-19(26)16(11-29)20(27)9-14/h1-9H.
What are the key properties of 4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile?
4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile has a molecular weight of 431.35 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyano-3,5-difluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 163289957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).