6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C13H15ClFN5 — CID 167767387

IUPAC6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)c1nc(N)nc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H15ClFN5/c1-13(2,3)10-18-11(16)20-12(19-10)17-7-4-5-9(15)8(14)6-7/h4-6H,1-3H3,(H3,16,17,18,19,20)
InChIKeyBGBYTRZOMCVICB-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.29
Rot. Bonds2

About 6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 167767387) has the molecular formula C13H15ClFN5 and a molecular weight of 295.75 g/mol. Its IUPAC name is 6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID167767387
Molecular FormulaC13H15ClFN5
Molecular Weight295.75 g/mol
Exact Mass295.10
IUPAC Name6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)c1nc(N)nc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H15ClFN5/c1-13(2,3)10-18-11(16)20-12(19-10)17-7-4-5-9(15)8(14)6-7/h4-6H,1-3H3,(H3,16,17,18,19,20)
InChIKeyBGBYTRZOMCVICB-UHFFFAOYSA-N
XLogP3.29
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 167767387) is 6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine is CC(C)(C)c1nc(N)nc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is BGBYTRZOMCVICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN5/c1-13(2,3)10-18-11(16)20-12(19-10)17-7-4-5-9(15)8(14)6-7/h4-6H,1-3H3,(H3,16,17,18,19,20).
What are the key properties of 6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 295.75 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 167767387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).