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

C18H25BrFN5 — CID 169376136

IUPAC5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC(C)(C)c1cc(F)c(N2C(N)=NC(N)=NC23CCCCC3)c(Br)c1
InChIInChI=1S/C18H25BrFN5/c1-17(2,3)11-9-12(19)14(13(20)10-11)25-16(22)23-15(21)24-18(25)7-5-4-6-8-18/h9-10H,4-8H2,1-3H3,(H4,21,22,23,24)
InChIKeyOMEQLOHGZTYPTK-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.00
Rot. Bonds1

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

5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169376136) has the molecular formula C18H25BrFN5 and a molecular weight of 410.34 g/mol. Its IUPAC name is 5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169376136
Molecular FormulaC18H25BrFN5
Molecular Weight410.34 g/mol
Exact Mass409.13
IUPAC Name5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC(C)(C)c1cc(F)c(N2C(N)=NC(N)=NC23CCCCC3)c(Br)c1
InChIInChI=1S/C18H25BrFN5/c1-17(2,3)11-9-12(19)14(13(20)10-11)25-16(22)23-15(21)24-18(25)7-5-4-6-8-18/h9-10H,4-8H2,1-3H3,(H4,21,22,23,24)
InChIKeyOMEQLOHGZTYPTK-UHFFFAOYSA-N
XLogP4.00
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169376136) is 5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CC(C)(C)c1cc(F)c(N2C(N)=NC(N)=NC23CCCCC3)c(Br)c1.
What is the InChIKey of 5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is OMEQLOHGZTYPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFN5/c1-17(2,3)11-9-12(19)14(13(20)10-11)25-16(22)23-15(21)24-18(25)7-5-4-6-8-18/h9-10H,4-8H2,1-3H3,(H4,21,22,23,24).
What are the key properties of 5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 410.34 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169376136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).