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

C13H12ClF4N5 — CID 22965412

IUPAC2-N-[1-(4-chlorophenyl)ethyl]-6-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(N)nc(C(F)C(F)(F)F)n1)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClF4N5/c1-6(7-2-4-8(14)5-3-7)20-12-22-10(21-11(19)23-12)9(15)13(16,17)18/h2-6,9H,1H3,(H3,19,20,21,22,23)
InChIKeyCBLSLOLMPCSUKC-UHFFFAOYSA-N
MW349.72 g/mol
LogP3.85
Rot. Bonds4

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

2-N-[1-(4-chlorophenyl)ethyl]-6-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 22965412) has the molecular formula C13H12ClF4N5 and a molecular weight of 349.72 g/mol. Its IUPAC name is 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(4-chlorophenyl)ethyl]-6-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID22965412
Molecular FormulaC13H12ClF4N5
Molecular Weight349.72 g/mol
Exact Mass349.07
IUPAC Name2-N-[1-(4-chlorophenyl)ethyl]-6-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(N)nc(C(F)C(F)(F)F)n1)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClF4N5/c1-6(7-2-4-8(14)5-3-7)20-12-22-10(21-11(19)23-12)9(15)13(16,17)18/h2-6,9H,1H3,(H3,19,20,21,22,23)
InChIKeyCBLSLOLMPCSUKC-UHFFFAOYSA-N
XLogP3.85
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.72
LogP ≤ 53.85
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-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine (CID 22965412) is 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine is CC(Nc1nc(N)nc(C(F)C(F)(F)F)n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is CBLSLOLMPCSUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF4N5/c1-6(7-2-4-8(14)5-3-7)20-12-22-10(21-11(19)23-12)9(15)13(16,17)18/h2-6,9H,1H3,(H3,19,20,21,22,23).
What are the key properties of 2-N-[1-(4-chlorophenyl)ethyl]-6-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(4-chlorophenyl)ethyl]-6-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 349.72 g/mol, XLogP of 3.85, 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-(1,2,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 22965412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).