5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C17H22F3N5O — CID 169375310

IUPAC5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1ccc(OCC(F)(F)F)c(N2C(N)=NC(N)=NC23CCCCC3)c1
InChIInChI=1S/C17H22F3N5O/c1-11-5-6-13(26-10-17(18,19)20)12(9-11)25-15(22)23-14(21)24-16(25)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H4,21,22,23,24)
InChIKeyBQMQRBNMYIBNJF-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.05
Rot. Bonds3

About 5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375310) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169375310
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1ccc(OCC(F)(F)F)c(N2C(N)=NC(N)=NC23CCCCC3)c1
InChIInChI=1S/C17H22F3N5O/c1-11-5-6-13(26-10-17(18,19)20)12(9-11)25-15(22)23-14(21)24-16(25)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H4,21,22,23,24)
InChIKeyBQMQRBNMYIBNJF-UHFFFAOYSA-N
XLogP3.05
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375310) is 5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is Cc1ccc(OCC(F)(F)F)c(N2C(N)=NC(N)=NC23CCCCC3)c1.
What is the InChIKey of 5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is BQMQRBNMYIBNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O/c1-11-5-6-13(26-10-17(18,19)20)12(9-11)25-15(22)23-14(21)24-16(25)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H4,21,22,23,24).
What are the key properties of 5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 369.39 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).