5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C15H16F3N7O4 — CID 169377995

IUPAC5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C(N)=N1
InChIInChI=1S/C15H16F3N7O4/c16-15(17,18)8-6-9(24(26)27)11(10(7-8)25(28)29)23-13(20)21-12(19)22-14(23)4-2-1-3-5-14/h6-7H,1-5H2,(H4,19,20,21,22)
InChIKeyWBARVNQKONIICR-UHFFFAOYSA-N
MW415.33 g/mol
LogP2.63
Rot. Bonds3

About 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169377995) has the molecular formula C15H16F3N7O4 and a molecular weight of 415.33 g/mol. Its IUPAC name is 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169377995
Molecular FormulaC15H16F3N7O4
Molecular Weight415.33 g/mol
Exact Mass415.12
IUPAC Name5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C(N)=N1
InChIInChI=1S/C15H16F3N7O4/c16-15(17,18)8-6-9(24(26)27)11(10(7-8)25(28)29)23-13(20)21-12(19)22-14(23)4-2-1-3-5-14/h6-7H,1-5H2,(H4,19,20,21,22)
InChIKeyWBARVNQKONIICR-UHFFFAOYSA-N
XLogP2.63
TPSA166.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol
CID 169377712
5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377380
4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol
CID 169378112
5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376618
5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378460
5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375079
5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373996
5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373915
5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373922
5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375104
5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373904
5-(4-bromo-2,6-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373625

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169377995) is 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C(N)=N1.
What is the InChIKey of 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is WBARVNQKONIICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7O4/c16-15(17,18)8-6-9(24(26)27)11(10(7-8)25(28)29)23-13(20)21-12(19)22-14(23)4-2-1-3-5-14/h6-7H,1-5H2,(H4,19,20,21,22).
What are the key properties of 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 415.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169377995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).