6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C13H15BrFN5O — CID 114677283

IUPAC6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Oc2cc(Br)ccc2F)nc(N(C)C)n1
InChIInChI=1S/C13H15BrFN5O/c1-4-16-11-17-12(20(2)3)19-13(18-11)21-10-7-8(14)5-6-9(10)15/h5-7H,4H2,1-3H3,(H,16,17,18,19)
InChIKeyBKDREEKNXZLRFN-UHFFFAOYSA-N
MW356.20 g/mol
LogP3.06
Rot. Bonds5

About 6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 114677283) has the molecular formula C13H15BrFN5O and a molecular weight of 356.20 g/mol. Its IUPAC name is 6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID114677283
Molecular FormulaC13H15BrFN5O
Molecular Weight356.20 g/mol
Exact Mass355.04
IUPAC Name6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Oc2cc(Br)ccc2F)nc(N(C)C)n1
InChIInChI=1S/C13H15BrFN5O/c1-4-16-11-17-12(20(2)3)19-13(18-11)21-10-7-8(14)5-6-9(10)15/h5-7H,4H2,1-3H3,(H,16,17,18,19)
InChIKeyBKDREEKNXZLRFN-UHFFFAOYSA-N
XLogP3.06
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 114677283) is 6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is CCNc1nc(Oc2cc(Br)ccc2F)nc(N(C)C)n1.
What is the InChIKey of 6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is BKDREEKNXZLRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN5O/c1-4-16-11-17-12(20(2)3)19-13(18-11)21-10-7-8(14)5-6-9(10)15/h5-7H,4H2,1-3H3,(H,16,17,18,19).
What are the key properties of 6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 356.20 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-fluorophenoxy)-4-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 114677283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).