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

C13H11BrClFN4O — CID 62870331

IUPAC2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESFc1cc(Br)ccc1Oc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C13H11BrClFN4O/c14-8-3-4-10(9(16)7-8)21-13-18-11(15)17-12(19-13)20-5-1-2-6-20/h3-4,7H,1-2,5-6H2
InChIKeyGASHNVRBKSAYMT-UHFFFAOYSA-N
MW373.61 g/mol
LogP3.82
Rot. Bonds3

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

2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine (PubChem CID 62870331) has the molecular formula C13H11BrClFN4O and a molecular weight of 373.61 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine
PubChem CID62870331
Molecular FormulaC13H11BrClFN4O
Molecular Weight373.61 g/mol
Exact Mass371.98
IUPAC Name2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESFc1cc(Br)ccc1Oc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C13H11BrClFN4O/c14-8-3-4-10(9(16)7-8)21-13-18-11(15)17-12(19-13)20-5-1-2-6-20/h3-4,7H,1-2,5-6H2
InChIKeyGASHNVRBKSAYMT-UHFFFAOYSA-N
XLogP3.82
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.61
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine (CID 62870331) is 2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine is Fc1cc(Br)ccc1Oc1nc(Cl)nc(N2CCCC2)n1.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine?
The InChIKey is GASHNVRBKSAYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN4O/c14-8-3-4-10(9(16)7-8)21-13-18-11(15)17-12(19-13)20-5-1-2-6-20/h3-4,7H,1-2,5-6H2.
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine?
2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine has a molecular weight of 373.61 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-4-chloro-6-pyrrolidin-1-yl-1,3,5-triazine is sourced from PubChem (CID 62870331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).