2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine

C13H12ClFN4O — CID 62869969

IUPAC2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESFc1ccc(Oc2nc(Cl)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C13H12ClFN4O/c14-11-16-12(19-7-1-2-8-19)18-13(17-11)20-10-5-3-9(15)4-6-10/h3-6H,1-2,7-8H2
InChIKeyLXIMREKMEGWZQG-UHFFFAOYSA-N
MW294.72 g/mol
LogP3.06
Rot. Bonds3

About 2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine

2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine (PubChem CID 62869969) has the molecular formula C13H12ClFN4O and a molecular weight of 294.72 g/mol. Its IUPAC name is 2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine
PubChem CID62869969
Molecular FormulaC13H12ClFN4O
Molecular Weight294.72 g/mol
Exact Mass294.07
IUPAC Name2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESFc1ccc(Oc2nc(Cl)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C13H12ClFN4O/c14-11-16-12(19-7-1-2-8-19)18-13(17-11)20-10-5-3-9(15)4-6-10/h3-6H,1-2,7-8H2
InChIKeyLXIMREKMEGWZQG-UHFFFAOYSA-N
XLogP3.06
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine (CID 62869969) is 2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine is Fc1ccc(Oc2nc(Cl)nc(N3CCCC3)n2)cc1.
What is the InChIKey of 2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine?
The InChIKey is LXIMREKMEGWZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O/c14-11-16-12(19-7-1-2-8-19)18-13(17-11)20-10-5-3-9(15)4-6-10/h3-6H,1-2,7-8H2.
What are the key properties of 2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine?
2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine has a molecular weight of 294.72 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine is sourced from PubChem (CID 62869969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).