6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine

C12H10F5N5 — CID 90111788

IUPAC6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(F)c1nc(N)nc(Nc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C12H10F5N5/c1-12(2,17)9-20-10(18)22-11(21-9)19-8-6(15)4(13)3-5(14)7(8)16/h3H,1-2H3,(H3,18,19,20,21,22)
InChIKeyPYRHIZYKELMOJU-UHFFFAOYSA-N
MW319.24 g/mol
LogP2.96
Rot. Bonds3

About 6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine

6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 90111788) has the molecular formula C12H10F5N5 and a molecular weight of 319.24 g/mol. Its IUPAC name is 6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID90111788
Molecular FormulaC12H10F5N5
Molecular Weight319.24 g/mol
Exact Mass319.09
IUPAC Name6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(F)c1nc(N)nc(Nc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C12H10F5N5/c1-12(2,17)9-20-10(18)22-11(21-9)19-8-6(15)4(13)3-5(14)7(8)16/h3H,1-2H3,(H3,18,19,20,21,22)
InChIKeyPYRHIZYKELMOJU-UHFFFAOYSA-N
XLogP2.96
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine (CID 90111788) is 6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine is CC(C)(F)c1nc(N)nc(Nc2c(F)c(F)cc(F)c2F)n1.
What is the InChIKey of 6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is PYRHIZYKELMOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N5/c1-12(2,17)9-20-10(18)22-11(21-9)19-8-6(15)4(13)3-5(14)7(8)16/h3H,1-2H3,(H3,18,19,20,21,22).
What are the key properties of 6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine?
6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 319.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoropropan-2-yl)-2-N-(2,3,5,6-tetrafluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90111788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).