N-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine

C11H16ClF3N4 — CID 107490704

IUPACN-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine
SMILESCCc1nnc(N(CCCl)CC(F)(F)F)nc1CC
InChIInChI=1S/C11H16ClF3N4/c1-3-8-9(4-2)17-18-10(16-8)19(6-5-12)7-11(13,14)15/h3-7H2,1-2H3
InChIKeyLHCYFEIRYMAVCV-UHFFFAOYSA-N
MW296.72 g/mol
LogP2.60
Rot. Bonds6

About N-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine

N-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine (PubChem CID 107490704) has the molecular formula C11H16ClF3N4 and a molecular weight of 296.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine
PubChem CID107490704
Molecular FormulaC11H16ClF3N4
Molecular Weight296.72 g/mol
Exact Mass296.10
IUPAC NameN-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine
SMILESCCc1nnc(N(CCCl)CC(F)(F)F)nc1CC
InChIInChI=1S/C11H16ClF3N4/c1-3-8-9(4-2)17-18-10(16-8)19(6-5-12)7-11(13,14)15/h3-7H2,1-2H3
InChIKeyLHCYFEIRYMAVCV-UHFFFAOYSA-N
XLogP2.60
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine?
The IUPAC name of N-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine (CID 107490704) is N-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine is CCc1nnc(N(CCCl)CC(F)(F)F)nc1CC.
What is the InChIKey of N-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine?
The InChIKey is LHCYFEIRYMAVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N4/c1-3-8-9(4-2)17-18-10(16-8)19(6-5-12)7-11(13,14)15/h3-7H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine?
N-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine has a molecular weight of 296.72 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-5,6-diethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 107490704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).