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

C12H11ClF3N5 — CID 22965419

IUPAC2-N-[1-(4-chlorophenyl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(N)nc(C(F)(F)F)n1)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClF3N5/c1-6(7-2-4-8(13)5-3-7)18-11-20-9(12(14,15)16)19-10(17)21-11/h2-6H,1H3,(H3,17,18,19,20,21)
InChIKeyKWVRODWVAWPYSA-UHFFFAOYSA-N
MW317.70 g/mol
LogP3.30
Rot. Bonds3

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

2-N-[1-(4-chlorophenyl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 22965419) has the molecular formula C12H11ClF3N5 and a molecular weight of 317.70 g/mol. Its IUPAC name is 2-N-[1-(4-chlorophenyl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(4-chlorophenyl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
PubChem CID22965419
Molecular FormulaC12H11ClF3N5
Molecular Weight317.70 g/mol
Exact Mass317.07
IUPAC Name2-N-[1-(4-chlorophenyl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(N)nc(C(F)(F)F)n1)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClF3N5/c1-6(7-2-4-8(13)5-3-7)18-11-20-9(12(14,15)16)19-10(17)21-11/h2-6H,1H3,(H3,17,18,19,20,21)
InChIKeyKWVRODWVAWPYSA-UHFFFAOYSA-N
XLogP3.30
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(4-chlorophenyl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(4-chlorophenyl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (CID 22965419) is 2-N-[1-(4-chlorophenyl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(4-chlorophenyl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(4-chlorophenyl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is CC(Nc1nc(N)nc(C(F)(F)F)n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-N-[1-(4-chlorophenyl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KWVRODWVAWPYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N5/c1-6(7-2-4-8(13)5-3-7)18-11-20-9(12(14,15)16)19-10(17)21-11/h2-6H,1H3,(H3,17,18,19,20,21).
What are the key properties of 2-N-[1-(4-chlorophenyl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(4-chlorophenyl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 317.70 g/mol, XLogP of 3.30, 3 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-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 22965419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).