2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine

C13H11ClF5N5 — CID 22965410

IUPAC2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(N)nc(C(F)(F)C(F)(F)F)n1)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClF5N5/c1-6(7-2-4-8(14)5-3-7)21-11-23-9(22-10(20)24-11)12(15,16)13(17,18)19/h2-6H,1H3,(H3,20,21,22,23,24)
InChIKeyHBNFAUSRZNBLKP-UHFFFAOYSA-N
MW367.71 g/mol
LogP3.93
Rot. Bonds4

About 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine

2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 22965410) has the molecular formula C13H11ClF5N5 and a molecular weight of 367.71 g/mol. Its IUPAC name is 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID22965410
Molecular FormulaC13H11ClF5N5
Molecular Weight367.71 g/mol
Exact Mass367.06
IUPAC Name2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(N)nc(C(F)(F)C(F)(F)F)n1)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClF5N5/c1-6(7-2-4-8(14)5-3-7)21-11-23-9(22-10(20)24-11)12(15,16)13(17,18)19/h2-6H,1H3,(H3,20,21,22,23,24)
InChIKeyHBNFAUSRZNBLKP-UHFFFAOYSA-N
XLogP3.93
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.71
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine (CID 22965410) is 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine is CC(Nc1nc(N)nc(C(F)(F)C(F)(F)F)n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is HBNFAUSRZNBLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF5N5/c1-6(7-2-4-8(14)5-3-7)21-11-23-9(22-10(20)24-11)12(15,16)13(17,18)19/h2-6H,1H3,(H3,20,21,22,23,24).
What are the key properties of 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 367.71 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 22965410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).