4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine

C15H16ClF4N5O — CID 167134876

IUPAC4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
SMILESCCN(C)c1nc(Nc2cccc(Cl)c2)nc(OCC(F)(F)C(F)F)n1
InChIInChI=1S/C15H16ClF4N5O/c1-3-25(2)13-22-12(21-10-6-4-5-9(16)7-10)23-14(24-13)26-8-15(19,20)11(17)18/h4-7,11H,3,8H2,1-2H3,(H,21,22,23,24)
InChIKeyCOVKHVQPIWESGM-UHFFFAOYSA-N
MW393.77 g/mol
LogP4.00
Rot. Bonds8

About 4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine

4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 167134876) has the molecular formula C15H16ClF4N5O and a molecular weight of 393.77 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
PubChem CID167134876
Molecular FormulaC15H16ClF4N5O
Molecular Weight393.77 g/mol
Exact Mass393.10
IUPAC Name4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
SMILESCCN(C)c1nc(Nc2cccc(Cl)c2)nc(OCC(F)(F)C(F)F)n1
InChIInChI=1S/C15H16ClF4N5O/c1-3-25(2)13-22-12(21-10-6-4-5-9(16)7-10)23-14(24-13)26-8-15(19,20)11(17)18/h4-7,11H,3,8H2,1-2H3,(H,21,22,23,24)
InChIKeyCOVKHVQPIWESGM-UHFFFAOYSA-N
XLogP4.00
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine (CID 167134876) is 4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine is CCN(C)c1nc(Nc2cccc(Cl)c2)nc(OCC(F)(F)C(F)F)n1.
What is the InChIKey of 4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is COVKHVQPIWESGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF4N5O/c1-3-25(2)13-22-12(21-10-6-4-5-9(16)7-10)23-14(24-13)26-8-15(19,20)11(17)18/h4-7,11H,3,8H2,1-2H3,(H,21,22,23,24).
What are the key properties of 4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine?
4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 393.77 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-2-N-ethyl-2-N-methyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 167134876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).