2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine

C12H14F3N5O — CID 67016880

IUPAC2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine
SMILESCCOC1N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N5O/c1-2-21-11-19-9(16)18-10(17)20(11)8-5-3-4-7(6-8)12(13,14)15/h3-6,11H,2H2,1H3,(H4,16,17,18,19)
InChIKeyLKVIDDSCLFCIDM-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.47
Rot. Bonds3

About 2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine

2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine (PubChem CID 67016880) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine
PubChem CID67016880
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC Name2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine
SMILESCCOC1N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N5O/c1-2-21-11-19-9(16)18-10(17)20(11)8-5-3-4-7(6-8)12(13,14)15/h3-6,11H,2H2,1H3,(H4,16,17,18,19)
InChIKeyLKVIDDSCLFCIDM-UHFFFAOYSA-N
XLogP1.47
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine (CID 67016880) is 2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine is CCOC1N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is LKVIDDSCLFCIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c1-2-21-11-19-9(16)18-10(17)20(11)8-5-3-4-7(6-8)12(13,14)15/h3-6,11H,2H2,1H3,(H4,16,17,18,19).
What are the key properties of 2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine?
2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 301.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 67016880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).