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

C18H24F3N5O2 — CID 169378319

IUPAC5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCOC(OC)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1C(F)(F)F
InChIInChI=1S/C18H24F3N5O2/c1-27-14(28-2)12-7-6-11(10-13(12)18(19,20)21)26-16(23)24-15(22)25-17(26)8-4-3-5-9-17/h6-7,10,14H,3-5,8-9H2,1-2H3,(H4,22,23,24,25)
InChIKeyKXMAJRBAGDYODS-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.11
Rot. Bonds4

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

5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169378319) has the molecular formula C18H24F3N5O2 and a molecular weight of 399.42 g/mol. Its IUPAC name is 5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169378319
Molecular FormulaC18H24F3N5O2
Molecular Weight399.42 g/mol
Exact Mass399.19
IUPAC Name5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCOC(OC)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1C(F)(F)F
InChIInChI=1S/C18H24F3N5O2/c1-27-14(28-2)12-7-6-11(10-13(12)18(19,20)21)26-16(23)24-15(22)25-17(26)8-4-3-5-9-17/h6-7,10,14H,3-5,8-9H2,1-2H3,(H4,22,23,24,25)
InChIKeyKXMAJRBAGDYODS-UHFFFAOYSA-N
XLogP3.11
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169378319) is 5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is COC(OC)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1C(F)(F)F.
What is the InChIKey of 5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is KXMAJRBAGDYODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O2/c1-27-14(28-2)12-7-6-11(10-13(12)18(19,20)21)26-16(23)24-15(22)25-17(26)8-4-3-5-9-17/h6-7,10,14H,3-5,8-9H2,1-2H3,(H4,22,23,24,25).
What are the key properties of 5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 399.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169378319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).