5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C16H16ClF4N5O2 — CID 169376157

IUPAC5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc3c(cc2Cl)OC(F)(F)C(F)(F)O3)C(N)=N1
InChIInChI=1S/C16H16ClF4N5O2/c17-8-6-10-11(28-16(20,21)15(18,19)27-10)7-9(8)26-13(23)24-12(22)25-14(26)4-2-1-3-5-14/h6-7H,1-5H2,(H4,22,23,24,25)
InChIKeyGHVPCDAUVCRXLH-UHFFFAOYSA-N
MW421.78 g/mol
LogP3.41
Rot. Bonds1

About 5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169376157) has the molecular formula C16H16ClF4N5O2 and a molecular weight of 421.78 g/mol. Its IUPAC name is 5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169376157
Molecular FormulaC16H16ClF4N5O2
Molecular Weight421.78 g/mol
Exact Mass421.09
IUPAC Name5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc3c(cc2Cl)OC(F)(F)C(F)(F)O3)C(N)=N1
InChIInChI=1S/C16H16ClF4N5O2/c17-8-6-10-11(28-16(20,21)15(18,19)27-10)7-9(8)26-13(23)24-12(22)25-14(26)4-2-1-3-5-14/h6-7H,1-5H2,(H4,22,23,24,25)
InChIKeyGHVPCDAUVCRXLH-UHFFFAOYSA-N
XLogP3.41
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.78
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377929
5-(5-bromo-2-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373637
2,6-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenol
CID 169378221
5-(2-bromo-4,5-difluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373694
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
CID 169373675
5-(5-bromo-4-chloro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374201
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid
CID 169378350
5-(4-bromo-2,6-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373625
5-(2-fluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373563
5-(2,4-dichloro-6-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373713
5-(4-chloro-3-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373756
N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide
CID 169374574

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169376157) is 5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2cc3c(cc2Cl)OC(F)(F)C(F)(F)O3)C(N)=N1.
What is the InChIKey of 5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is GHVPCDAUVCRXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF4N5O2/c17-8-6-10-11(28-16(20,21)15(18,19)27-10)7-9(8)26-13(23)24-12(22)25-14(26)4-2-1-3-5-14/h6-7H,1-5H2,(H4,22,23,24,25).
What are the key properties of 5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 421.78 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169376157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).