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

C16H20BrF2N5O — CID 169376074

IUPAC5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cccc(OCC(F)F)c2Br)C(N)=N1
InChIInChI=1S/C16H20BrF2N5O/c17-13-10(5-4-6-11(13)25-9-12(18)19)24-15(21)22-14(20)23-16(24)7-2-1-3-8-16/h4-6,12H,1-3,7-9H2,(H4,20,21,22,23)
InChIKeyNEJUMMTWTXIEJK-UHFFFAOYSA-N
MW416.27 g/mol
LogP3.20
Rot. Bonds4

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

5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169376074) has the molecular formula C16H20BrF2N5O and a molecular weight of 416.27 g/mol. Its IUPAC name is 5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169376074
Molecular FormulaC16H20BrF2N5O
Molecular Weight416.27 g/mol
Exact Mass415.08
IUPAC Name5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cccc(OCC(F)F)c2Br)C(N)=N1
InChIInChI=1S/C16H20BrF2N5O/c17-13-10(5-4-6-11(13)25-9-12(18)19)24-15(21)22-14(20)23-16(24)7-2-1-3-8-16/h4-6,12H,1-3,7-9H2,(H4,20,21,22,23)
InChIKeyNEJUMMTWTXIEJK-UHFFFAOYSA-N
XLogP3.20
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169376074) is 5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2cccc(OCC(F)F)c2Br)C(N)=N1.
What is the InChIKey of 5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is NEJUMMTWTXIEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2N5O/c17-13-10(5-4-6-11(13)25-9-12(18)19)24-15(21)22-14(20)23-16(24)7-2-1-3-8-16/h4-6,12H,1-3,7-9H2,(H4,20,21,22,23).
What are the key properties of 5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 416.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-3-(2,2-difluoroethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169376074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).