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

C19H23F4N5O — CID 11338929

IUPAC2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(OCC(Nc2nc(N)nc(C(F)(F)C(F)F)n2)C2CCCC2)c1
InChIInChI=1S/C19H23F4N5O/c1-11-5-4-8-13(9-11)29-10-14(12-6-2-3-7-12)25-18-27-16(26-17(24)28-18)19(22,23)15(20)21/h4-5,8-9,12,14-15H,2-3,6-7,10H2,1H3,(H3,24,25,26,27,28)
InChIKeyJUMJDIMAAVXTTB-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.17
Rot. Bonds8

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

2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 11338929) has the molecular formula C19H23F4N5O and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID11338929
Molecular FormulaC19H23F4N5O
Molecular Weight413.42 g/mol
Exact Mass413.18
IUPAC Name2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(OCC(Nc2nc(N)nc(C(F)(F)C(F)F)n2)C2CCCC2)c1
InChIInChI=1S/C19H23F4N5O/c1-11-5-4-8-13(9-11)29-10-14(12-6-2-3-7-12)25-18-27-16(26-17(24)28-18)19(22,23)15(20)21/h4-5,8-9,12,14-15H,2-3,6-7,10H2,1H3,(H3,24,25,26,27,28)
InChIKeyJUMJDIMAAVXTTB-UHFFFAOYSA-N
XLogP4.17
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.17
H-Bond Donors ≤ 52
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 2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine (CID 11338929) is 2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine is Cc1cccc(OCC(Nc2nc(N)nc(C(F)(F)C(F)F)n2)C2CCCC2)c1.
What is the InChIKey of 2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is JUMJDIMAAVXTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N5O/c1-11-5-4-8-13(9-11)29-10-14(12-6-2-3-7-12)25-18-27-16(26-17(24)28-18)19(22,23)15(20)21/h4-5,8-9,12,14-15H,2-3,6-7,10H2,1H3,(H3,24,25,26,27,28).
What are the key properties of 2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 413.42 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-cyclopentyl-2-(3-methylphenoxy)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11338929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).