4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile

C18H13F3N6O — CID 505430

IUPAC4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)nc(Cc3cccc(OC(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H13F3N6O/c19-18(20,21)28-14-3-1-2-12(8-14)9-15-25-16(23)27-17(26-15)24-13-6-4-11(10-22)5-7-13/h1-8H,9H2,(H3,23,24,25,26,27)
InChIKeyFHSNUXHEAFQLLN-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.56
Rot. Bonds5

About 4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505430) has the molecular formula C18H13F3N6O and a molecular weight of 386.34 g/mol. Its IUPAC name is 4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505430
Molecular FormulaC18H13F3N6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)nc(Cc3cccc(OC(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H13F3N6O/c19-18(20,21)28-14-3-1-2-12(8-14)9-15-25-16(23)27-17(26-15)24-13-6-4-11(10-22)5-7-13/h1-8H,9H2,(H3,23,24,25,26,27)
InChIKeyFHSNUXHEAFQLLN-UHFFFAOYSA-N
XLogP3.56
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[4-Amino-6-(2,4,6-trifluorophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486414
6-(4-methoxyphenyl)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 164628688
4-[[4-Amino-6-(1-naphthyloxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 24887176
4-[[4-Amino-6-(2-naphthyloxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 24887424
4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanovinyl]phenoxy]benzonitrile
CID 56600061
4-[[4-Amino-6-(2,6-difluoro-4-methoxy-anilino)pyrimidin-2-yl]amino]benzonitrile
CID 146000280
4-(4-methoxyphenyl)-6-propyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 164612435
4-chloro-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 164614490
4-ethyl-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 164616445
4-(4-methoxyphenyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 164627331
(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 17455756
4-[[4-Amino-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 145983027

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505430) is 4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(N)nc(Cc3cccc(OC(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is FHSNUXHEAFQLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O/c19-18(20,21)28-14-3-1-2-12(8-14)9-15-25-16(23)27-17(26-15)24-13-6-4-11(10-22)5-7-13/h1-8H,9H2,(H3,23,24,25,26,27).
What are the key properties of 4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 386.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).