2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine

C15H19ClF2N6O — CID 1279309

IUPAC2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCNc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(NC(C)(C)C)n1
InChIInChI=1S/C15H19ClF2N6O/c1-14(2,3)24-13-22-11(19-4)21-12(23-13)20-9-5-7-10(8-6-9)25-15(16,17)18/h5-8H,1-4H3,(H3,19,20,21,22,23,24)
InChIKeyFOWNDPZJPYCWNR-UHFFFAOYSA-N
MW372.81 g/mol
LogP4.04
Rot. Bonds6

About 2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine

2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 1279309) has the molecular formula C15H19ClF2N6O and a molecular weight of 372.81 g/mol. Its IUPAC name is 2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine
PubChem CID1279309
Molecular FormulaC15H19ClF2N6O
Molecular Weight372.81 g/mol
Exact Mass372.13
IUPAC Name2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCNc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(NC(C)(C)C)n1
InChIInChI=1S/C15H19ClF2N6O/c1-14(2,3)24-13-22-11(19-4)21-12(23-13)20-9-5-7-10(8-6-9)25-15(16,17)18/h5-8H,1-4H3,(H3,19,20,21,22,23,24)
InChIKeyFOWNDPZJPYCWNR-UHFFFAOYSA-N
XLogP4.04
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine (CID 1279309) is 2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine is CNc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(NC(C)(C)C)n1.
What is the InChIKey of 2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is FOWNDPZJPYCWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF2N6O/c1-14(2,3)24-13-22-11(19-4)21-12(23-13)20-9-5-7-10(8-6-9)25-15(16,17)18/h5-8H,1-4H3,(H3,19,20,21,22,23,24).
What are the key properties of 2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 372.81 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-4-N-[4-[chloro(difluoro)methoxy]phenyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 1279309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).