6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine

C13H15ClFN5O — CID 80865268

IUPAC6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(N)nc(Oc2ccc(F)cc2Cl)n1
InChIInChI=1S/C13H15ClFN5O/c1-3-20(4-2)12-17-11(16)18-13(19-12)21-10-6-5-8(15)7-9(10)14/h5-7H,3-4H2,1-2H3,(H2,16,17,18,19)
InChIKeyMRPBVHLADQWJKI-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.88
Rot. Bonds5

About 6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine

6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine (PubChem CID 80865268) has the molecular formula C13H15ClFN5O and a molecular weight of 311.75 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
PubChem CID80865268
Molecular FormulaC13H15ClFN5O
Molecular Weight311.75 g/mol
Exact Mass311.09
IUPAC Name6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(N)nc(Oc2ccc(F)cc2Cl)n1
InChIInChI=1S/C13H15ClFN5O/c1-3-20(4-2)12-17-11(16)18-13(19-12)21-10-6-5-8(15)7-9(10)14/h5-7H,3-4H2,1-2H3,(H2,16,17,18,19)
InChIKeyMRPBVHLADQWJKI-UHFFFAOYSA-N
XLogP2.88
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine (CID 80865268) is 6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(N)nc(Oc2ccc(F)cc2Cl)n1.
What is the InChIKey of 6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is MRPBVHLADQWJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN5O/c1-3-20(4-2)12-17-11(16)18-13(19-12)21-10-6-5-8(15)7-9(10)14/h5-7H,3-4H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine?
6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 311.75 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluorophenoxy)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80865268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).