5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C14H17BrFN5 — CID 169373698

IUPAC5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2c(F)cccc2Br)C(N)=N1
InChIInChI=1S/C14H17BrFN5/c15-9-5-4-6-10(16)11(9)21-13(18)19-12(17)20-14(21)7-2-1-3-8-14/h4-6H,1-3,7-8H2,(H4,17,18,19,20)
InChIKeyQDAFAQVBSTYKAA-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.70
Rot. Bonds1

About 5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169373698) has the molecular formula C14H17BrFN5 and a molecular weight of 354.23 g/mol. Its IUPAC name is 5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169373698
Molecular FormulaC14H17BrFN5
Molecular Weight354.23 g/mol
Exact Mass353.07
IUPAC Name5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2c(F)cccc2Br)C(N)=N1
InChIInChI=1S/C14H17BrFN5/c15-9-5-4-6-10(16)11(9)21-13(18)19-12(17)20-14(21)7-2-1-3-8-14/h4-6H,1-3,7-8H2,(H4,17,18,19,20)
InChIKeyQDAFAQVBSTYKAA-UHFFFAOYSA-N
XLogP2.70
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,6-difluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373513
6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
CID 169378109
5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373996
5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376136
5-(3-fluoro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373620
5-(2-bromo-4,5-difluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373694
5-(2,6-difluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375379
5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373941
5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374409
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
CID 169373675
5-(4-bromo-2,6-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373625
5-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine chloride
CID 21177168

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169373698) is 5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2c(F)cccc2Br)C(N)=N1.
What is the InChIKey of 5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is QDAFAQVBSTYKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN5/c15-9-5-4-6-10(16)11(9)21-13(18)19-12(17)20-14(21)7-2-1-3-8-14/h4-6H,1-3,7-8H2,(H4,17,18,19,20).
What are the key properties of 5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 354.23 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169373698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).