2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile

C16H16F4N6 — CID 169376060

IUPAC2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(F)c(C(F)(F)F)c1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H16F4N6/c17-10-5-4-9(8-21)12(11(10)16(18,19)20)26-14(23)24-13(22)25-15(26)6-2-1-3-7-15/h4-5H,1-3,6-7H2,(H4,22,23,24,25)
InChIKeyGWZYPCDNQBAMFK-UHFFFAOYSA-N
MW368.34 g/mol
LogP2.83
Rot. Bonds1

About 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile (PubChem CID 169376060) has the molecular formula C16H16F4N6 and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile
PubChem CID169376060
Molecular FormulaC16H16F4N6
Molecular Weight368.34 g/mol
Exact Mass368.14
IUPAC Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(F)c(C(F)(F)F)c1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H16F4N6/c17-10-5-4-9(8-21)12(11(10)16(18,19)20)26-14(23)24-13(22)25-15(26)6-2-1-3-7-15/h4-5H,1-3,6-7H2,(H4,22,23,24,25)
InChIKeyGWZYPCDNQBAMFK-UHFFFAOYSA-N
XLogP2.83
TPSA103.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile (CID 169376060) is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(F)c(C(F)(F)F)c1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile?
The InChIKey is GWZYPCDNQBAMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N6/c17-10-5-4-9(8-21)12(11(10)16(18,19)20)26-14(23)24-13(22)25-15(26)6-2-1-3-7-15/h4-5H,1-3,6-7H2,(H4,22,23,24,25).
What are the key properties of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile?
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile has a molecular weight of 368.34 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluoro-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 169376060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).