5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C14H16ClFIN5 — CID 169377929

IUPAC5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(I)c(F)cc2Cl)C(N)=N1
InChIInChI=1S/C14H16ClFIN5/c15-8-6-9(16)10(17)7-11(8)22-13(19)20-12(18)21-14(22)4-2-1-3-5-14/h6-7H,1-5H2,(H4,18,19,20,21)
InChIKeyDIJBBWCBIIVOMR-UHFFFAOYSA-N
MW435.67 g/mol
LogP3.19
Rot. Bonds1

About 5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169377929) has the molecular formula C14H16ClFIN5 and a molecular weight of 435.67 g/mol. Its IUPAC name is 5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169377929
Molecular FormulaC14H16ClFIN5
Molecular Weight435.67 g/mol
Exact Mass435.01
IUPAC Name5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(I)c(F)cc2Cl)C(N)=N1
InChIInChI=1S/C14H16ClFIN5/c15-8-6-9(16)10(17)7-11(8)22-13(19)20-12(18)21-14(22)4-2-1-3-5-14/h6-7H,1-5H2,(H4,18,19,20,21)
InChIKeyDIJBBWCBIIVOMR-UHFFFAOYSA-N
XLogP3.19
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.67
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169377929) is 5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2cc(I)c(F)cc2Cl)C(N)=N1.
What is the InChIKey of 5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is DIJBBWCBIIVOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFIN5/c15-8-6-9(16)10(17)7-11(8)22-13(19)20-12(18)21-14(22)4-2-1-3-5-14/h6-7H,1-5H2,(H4,18,19,20,21).
What are the key properties of 5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 435.67 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169377929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).