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

C17H22F3N5O — CID 169376659

IUPAC5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(COCC(F)(F)F)cc2)C(N)=N1
InChIInChI=1S/C17H22F3N5O/c18-17(19,20)11-26-10-12-4-6-13(7-5-12)25-15(22)23-14(21)24-16(25)8-2-1-3-9-16/h4-7H,1-3,8-11H2,(H4,21,22,23,24)
InChIKeyPCFYDDYKFLZSBF-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.88
Rot. Bonds4

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

5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169376659) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169376659
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(COCC(F)(F)F)cc2)C(N)=N1
InChIInChI=1S/C17H22F3N5O/c18-17(19,20)11-26-10-12-4-6-13(7-5-12)25-15(22)23-14(21)24-16(25)8-2-1-3-9-16/h4-7H,1-3,8-11H2,(H4,21,22,23,24)
InChIKeyPCFYDDYKFLZSBF-UHFFFAOYSA-N
XLogP2.88
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169376659) is 5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccc(COCC(F)(F)F)cc2)C(N)=N1.
What is the InChIKey of 5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is PCFYDDYKFLZSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O/c18-17(19,20)11-26-10-12-4-6-13(7-5-12)25-15(22)23-14(21)24-16(25)8-2-1-3-9-16/h4-7H,1-3,8-11H2,(H4,21,22,23,24).
What are the key properties of 5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[4-(2,2,2-trifluoroethoxymethyl)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 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169376659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).