5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene

C8H5ClFN4O- — CID 7335746

IUPAC5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
SMILESFc1ccc(OCc2nnn[n-]2)c(Cl)c1
InChIInChI=1S/C8H5ClFN4O/c9-6-3-5(10)1-2-7(6)15-4-8-11-13-14-12-8/h1-3H,4H2/q-1
InChIKeyJIFDDAPJSIFYAB-UHFFFAOYSA-N
MW227.61 g/mol
LogP1.20
Rot. Bonds3

About 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene

5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene (PubChem CID 7335746) has the molecular formula C8H5ClFN4O- and a molecular weight of 227.61 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
PubChem CID7335746
Molecular FormulaC8H5ClFN4O-
Molecular Weight227.61 g/mol
Exact Mass227.01
IUPAC Name5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
SMILESFc1ccc(OCc2nnn[n-]2)c(Cl)c1
InChIInChI=1S/C8H5ClFN4O/c9-6-3-5(10)1-2-7(6)15-4-8-11-13-14-12-8/h1-3H,4H2/q-1
InChIKeyJIFDDAPJSIFYAB-UHFFFAOYSA-N
XLogP1.20
TPSA62.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.61
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene?
The IUPAC name of 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene (CID 7335746) is 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene?
The canonical SMILES for 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene is Fc1ccc(OCc2nnn[n-]2)c(Cl)c1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene?
The InChIKey is JIFDDAPJSIFYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFN4O/c9-6-3-5(10)1-2-7(6)15-4-8-11-13-14-12-8/h1-3H,4H2/q-1.
What are the key properties of 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene?
5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene has a molecular weight of 227.61 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene is sourced from PubChem (CID 7335746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).