3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile

C12H14F6N6 — CID 175419389

IUPAC3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile
SMILESN#CCCc1nc(NC(CF)C(F)F)nc(NC(CF)C(F)F)n1
InChIInChI=1S/C12H14F6N6/c13-4-6(9(15)16)20-11-22-8(2-1-3-19)23-12(24-11)21-7(5-14)10(17)18/h6-7,9-10H,1-2,4-5H2,(H2,20,21,22,23,24)
InChIKeyHRWDCFPSAWIZDQ-UHFFFAOYSA-N
MW356.27 g/mol
LogP2.36
Rot. Bonds10

About 3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile

3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile (PubChem CID 175419389) has the molecular formula C12H14F6N6 and a molecular weight of 356.27 g/mol. Its IUPAC name is 3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile
PubChem CID175419389
Molecular FormulaC12H14F6N6
Molecular Weight356.27 g/mol
Exact Mass356.12
IUPAC Name3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile
SMILESN#CCCc1nc(NC(CF)C(F)F)nc(NC(CF)C(F)F)n1
InChIInChI=1S/C12H14F6N6/c13-4-6(9(15)16)20-11-22-8(2-1-3-19)23-12(24-11)21-7(5-14)10(17)18/h6-7,9-10H,1-2,4-5H2,(H2,20,21,22,23,24)
InChIKeyHRWDCFPSAWIZDQ-UHFFFAOYSA-N
XLogP2.36
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile?
The IUPAC name of 3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile (CID 175419389) is 3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile.
What is the SMILES notation for 3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile?
The canonical SMILES for 3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile is N#CCCc1nc(NC(CF)C(F)F)nc(NC(CF)C(F)F)n1.
What is the InChIKey of 3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile?
The InChIKey is HRWDCFPSAWIZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N6/c13-4-6(9(15)16)20-11-22-8(2-1-3-19)23-12(24-11)21-7(5-14)10(17)18/h6-7,9-10H,1-2,4-5H2,(H2,20,21,22,23,24).
What are the key properties of 3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile?
3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile has a molecular weight of 356.27 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]propanenitrile is sourced from PubChem (CID 175419389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).