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

C16H18ClF4N5O — CID 129285968

IUPAC4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(Nc2cccc(Cl)c2)nc(OCC(F)(F)C(F)F)n1
InChIInChI=1S/C16H18ClF4N5O/c1-3-26(4-2)14-23-13(22-11-7-5-6-10(17)8-11)24-15(25-14)27-9-16(20,21)12(18)19/h5-8,12H,3-4,9H2,1-2H3,(H,22,23,24,25)
InChIKeyHRXAUVKTIDDIJZ-UHFFFAOYSA-N
MW407.80 g/mol
LogP4.39
Rot. Bonds9

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

4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 129285968) has the molecular formula C16H18ClF4N5O and a molecular weight of 407.80 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
PubChem CID129285968
Molecular FormulaC16H18ClF4N5O
Molecular Weight407.80 g/mol
Exact Mass407.11
IUPAC Name4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(Nc2cccc(Cl)c2)nc(OCC(F)(F)C(F)F)n1
InChIInChI=1S/C16H18ClF4N5O/c1-3-26(4-2)14-23-13(22-11-7-5-6-10(17)8-11)24-15(25-14)27-9-16(20,21)12(18)19/h5-8,12H,3-4,9H2,1-2H3,(H,22,23,24,25)
InChIKeyHRXAUVKTIDDIJZ-UHFFFAOYSA-N
XLogP4.39
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 54.39
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,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine (CID 129285968) is 4-N-(3-chlorophenyl)-2-N,2-N-diethyl-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,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(Nc2cccc(Cl)c2)nc(OCC(F)(F)C(F)F)n1.
What is the InChIKey of 4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is HRXAUVKTIDDIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF4N5O/c1-3-26(4-2)14-23-13(22-11-7-5-6-10(17)8-11)24-15(25-14)27-9-16(20,21)12(18)19/h5-8,12H,3-4,9H2,1-2H3,(H,22,23,24,25).
What are the key properties of 4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine?
4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 407.80 g/mol, XLogP of 4.39, 9 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,2-N-diethyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 129285968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).