2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile

C10H11F3N6 — CID 139332636

IUPAC2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile
SMILESN#CCN1CN(CC#N)C(C(F)(F)F)N(CC#N)C1
InChIInChI=1S/C10H11F3N6/c11-10(12,13)9-18(5-2-15)7-17(4-1-14)8-19(9)6-3-16/h9H,4-8H2
InChIKeyHJNUVDDTRWMFJD-UHFFFAOYSA-N
MW272.23 g/mol
LogP0.28
Rot. Bonds3

About 2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile

2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile (PubChem CID 139332636) has the molecular formula C10H11F3N6 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile
PubChem CID139332636
Molecular FormulaC10H11F3N6
Molecular Weight272.23 g/mol
Exact Mass272.10
IUPAC Name2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile
SMILESN#CCN1CN(CC#N)C(C(F)(F)F)N(CC#N)C1
InChIInChI=1S/C10H11F3N6/c11-10(12,13)9-18(5-2-15)7-17(4-1-14)8-19(9)6-3-16/h9H,4-8H2
InChIKeyHJNUVDDTRWMFJD-UHFFFAOYSA-N
XLogP0.28
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile?
The IUPAC name of 2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile (CID 139332636) is 2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile.
What is the SMILES notation for 2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile?
The canonical SMILES for 2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile is N#CCN1CN(CC#N)C(C(F)(F)F)N(CC#N)C1.
What is the InChIKey of 2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile?
The InChIKey is HJNUVDDTRWMFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6/c11-10(12,13)9-18(5-2-15)7-17(4-1-14)8-19(9)6-3-16/h9H,4-8H2.
What are the key properties of 2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile?
2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile has a molecular weight of 272.23 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(cyanomethyl)-4-(trifluoromethyl)-1,3,5-triazinan-1-yl]acetonitrile is sourced from PubChem (CID 139332636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).