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

C13H13ClFN5O — CID 80864921

IUPAC4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESNc1nc(Oc2ccc(F)cc2Cl)nc(N2CCCC2)n1
InChIInChI=1S/C13H13ClFN5O/c14-9-7-8(15)3-4-10(9)21-13-18-11(16)17-12(19-13)20-5-1-2-6-20/h3-4,7H,1-2,5-6H2,(H2,16,17,18,19)
InChIKeyOZSJKRZHWMZEQT-UHFFFAOYSA-N
MW309.73 g/mol
LogP2.64
Rot. Bonds3

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

4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 80864921) has the molecular formula C13H13ClFN5O and a molecular weight of 309.73 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID80864921
Molecular FormulaC13H13ClFN5O
Molecular Weight309.73 g/mol
Exact Mass309.08
IUPAC Name4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESNc1nc(Oc2ccc(F)cc2Cl)nc(N2CCCC2)n1
InChIInChI=1S/C13H13ClFN5O/c14-9-7-8(15)3-4-10(9)21-13-18-11(16)17-12(19-13)20-5-1-2-6-20/h3-4,7H,1-2,5-6H2,(H2,16,17,18,19)
InChIKeyOZSJKRZHWMZEQT-UHFFFAOYSA-N
XLogP2.64
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 80864921) is 4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is Nc1nc(Oc2ccc(F)cc2Cl)nc(N2CCCC2)n1.
What is the InChIKey of 4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is OZSJKRZHWMZEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN5O/c14-9-7-8(15)3-4-10(9)21-13-18-11(16)17-12(19-13)20-5-1-2-6-20/h3-4,7H,1-2,5-6H2,(H2,16,17,18,19).
What are the key properties of 4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 309.73 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenoxy)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 80864921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).