3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile

C19H11F6N5O — CID 58039436

IUPAC3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C19H11F6N5O/c20-18(21,22)10-31-17-29-15(12-4-1-3-11(7-12)9-26)28-16(30-17)27-14-6-2-5-13(8-14)19(23,24)25/h1-8H,10H2,(H,27,28,29,30)
InChIKeySIVBAQXBKFENPJ-UHFFFAOYSA-N
MW439.32 g/mol
LogP5.11
Rot. Bonds5

About 3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile

3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 58039436) has the molecular formula C19H11F6N5O and a molecular weight of 439.32 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID58039436
Molecular FormulaC19H11F6N5O
Molecular Weight439.32 g/mol
Exact Mass439.09
IUPAC Name3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C19H11F6N5O/c20-18(21,22)10-31-17-29-15(12-4-1-3-11(7-12)9-26)28-16(30-17)27-14-6-2-5-13(8-14)19(23,24)25/h1-8H,10H2,(H,27,28,29,30)
InChIKeySIVBAQXBKFENPJ-UHFFFAOYSA-N
XLogP5.11
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.32
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 58039436) is 3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is SIVBAQXBKFENPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N5O/c20-18(21,22)10-31-17-29-15(12-4-1-3-11(7-12)9-26)28-16(30-17)27-14-6-2-5-13(8-14)19(23,24)25/h1-8H,10H2,(H,27,28,29,30).
What are the key properties of 3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 439.32 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 58039436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).