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

C13H11ClF2N4O — CID 62868288

IUPAC2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESFc1ccc(Oc2nc(Cl)nc(N3CCCC3)n2)cc1F
InChIInChI=1S/C13H11ClF2N4O/c14-11-17-12(20-5-1-2-6-20)19-13(18-11)21-8-3-4-9(15)10(16)7-8/h3-4,7H,1-2,5-6H2
InChIKeyALRDRNBGNJKICE-UHFFFAOYSA-N
MW312.71 g/mol
LogP3.20
Rot. Bonds3

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

2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine (PubChem CID 62868288) has the molecular formula C13H11ClF2N4O and a molecular weight of 312.71 g/mol. Its IUPAC name is 2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine
PubChem CID62868288
Molecular FormulaC13H11ClF2N4O
Molecular Weight312.71 g/mol
Exact Mass312.06
IUPAC Name2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESFc1ccc(Oc2nc(Cl)nc(N3CCCC3)n2)cc1F
InChIInChI=1S/C13H11ClF2N4O/c14-11-17-12(20-5-1-2-6-20)19-13(18-11)21-8-3-4-9(15)10(16)7-8/h3-4,7H,1-2,5-6H2
InChIKeyALRDRNBGNJKICE-UHFFFAOYSA-N
XLogP3.20
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine (CID 62868288) is 2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine is Fc1ccc(Oc2nc(Cl)nc(N3CCCC3)n2)cc1F.
What is the InChIKey of 2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine?
The InChIKey is ALRDRNBGNJKICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N4O/c14-11-17-12(20-5-1-2-6-20)19-13(18-11)21-8-3-4-9(15)10(16)7-8/h3-4,7H,1-2,5-6H2.
What are the key properties of 2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine?
2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine has a molecular weight of 312.71 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-difluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine is sourced from PubChem (CID 62868288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).