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

C15H17BrF3N5O — CID 169375750

IUPAC5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(Br)c(F)cc2OC(F)F)C(N)=N1
InChIInChI=1S/C15H17BrF3N5O/c16-8-6-10(11(7-9(8)17)25-12(18)19)24-14(21)22-13(20)23-15(24)4-2-1-3-5-15/h6-7,12H,1-5H2,(H4,20,21,22,23)
InChIKeyPPYXGLLJUDEHJO-UHFFFAOYSA-N
MW420.23 g/mol
LogP3.30
Rot. Bonds3

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

5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375750) has the molecular formula C15H17BrF3N5O and a molecular weight of 420.23 g/mol. Its IUPAC name is 5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169375750
Molecular FormulaC15H17BrF3N5O
Molecular Weight420.23 g/mol
Exact Mass419.06
IUPAC Name5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(Br)c(F)cc2OC(F)F)C(N)=N1
InChIInChI=1S/C15H17BrF3N5O/c16-8-6-10(11(7-9(8)17)25-12(18)19)24-14(21)22-13(20)23-15(24)4-2-1-3-5-15/h6-7,12H,1-5H2,(H4,20,21,22,23)
InChIKeyPPYXGLLJUDEHJO-UHFFFAOYSA-N
XLogP3.30
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375750) is 5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2cc(Br)c(F)cc2OC(F)F)C(N)=N1.
What is the InChIKey of 5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is PPYXGLLJUDEHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3N5O/c16-8-6-10(11(7-9(8)17)25-12(18)19)24-14(21)22-13(20)23-15(24)4-2-1-3-5-15/h6-7,12H,1-5H2,(H4,20,21,22,23).
What are the key properties of 5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 420.23 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-2-(difluoromethoxy)-4-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).