2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine

C17H19Cl3F3N5O — CID 121312202

IUPAC2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine
SMILESCCC(N)(CC)CNc1nc(-c2cccc(OC(F)(F)F)c2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H19Cl3F3N5O/c1-3-15(24,4-2)9-25-14-27-12(26-13(28-14)16(18,19)20)10-6-5-7-11(8-10)29-17(21,22)23/h5-8H,3-4,9,24H2,1-2H3,(H,25,26,27,28)
InChIKeyIIOHWKAIAYUNLS-UHFFFAOYSA-N
MW472.73 g/mol
LogP5.19
Rot. Bonds7

About 2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine

2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine (PubChem CID 121312202) has the molecular formula C17H19Cl3F3N5O and a molecular weight of 472.73 g/mol. Its IUPAC name is 2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine
PubChem CID121312202
Molecular FormulaC17H19Cl3F3N5O
Molecular Weight472.73 g/mol
Exact Mass471.06
IUPAC Name2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine
SMILESCCC(N)(CC)CNc1nc(-c2cccc(OC(F)(F)F)c2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H19Cl3F3N5O/c1-3-15(24,4-2)9-25-14-27-12(26-13(28-14)16(18,19)20)10-6-5-7-11(8-10)29-17(21,22)23/h5-8H,3-4,9,24H2,1-2H3,(H,25,26,27,28)
InChIKeyIIOHWKAIAYUNLS-UHFFFAOYSA-N
XLogP5.19
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.73
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine?
The IUPAC name of 2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine (CID 121312202) is 2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine?
The canonical SMILES for 2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine is CCC(N)(CC)CNc1nc(-c2cccc(OC(F)(F)F)c2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine?
The InChIKey is IIOHWKAIAYUNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl3F3N5O/c1-3-15(24,4-2)9-25-14-27-12(26-13(28-14)16(18,19)20)10-6-5-7-11(8-10)29-17(21,22)23/h5-8H,3-4,9,24H2,1-2H3,(H,25,26,27,28).
What are the key properties of 2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine?
2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine has a molecular weight of 472.73 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine is sourced from PubChem (CID 121312202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).