2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine

C12H7F14N3O — CID 15522408

IUPAC2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine
SMILESCC(C)Oc1nc(C(F)(C(F)(F)F)C(F)(F)F)nc(C(F)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H7F14N3O/c1-3(2)30-6-28-4(7(13,9(15,16)17)10(18,19)20)27-5(29-6)8(14,11(21,22)23)12(24,25)26/h3H,1-2H3
InChIKeyYTXQDDQRWTWFPS-UHFFFAOYSA-N
MW475.18 g/mol
LogP5.24
Rot. Bonds4

About 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine

2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine (PubChem CID 15522408) has the molecular formula C12H7F14N3O and a molecular weight of 475.18 g/mol. Its IUPAC name is 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine
PubChem CID15522408
Molecular FormulaC12H7F14N3O
Molecular Weight475.18 g/mol
Exact Mass475.04
IUPAC Name2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine
SMILESCC(C)Oc1nc(C(F)(C(F)(F)F)C(F)(F)F)nc(C(F)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H7F14N3O/c1-3(2)30-6-28-4(7(13,9(15,16)17)10(18,19)20)27-5(29-6)8(14,11(21,22)23)12(24,25)26/h3H,1-2H3
InChIKeyYTXQDDQRWTWFPS-UHFFFAOYSA-N
XLogP5.24
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.18
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine?
The IUPAC name of 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine (CID 15522408) is 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine?
The canonical SMILES for 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine is CC(C)Oc1nc(C(F)(C(F)(F)F)C(F)(F)F)nc(C(F)(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine?
The InChIKey is YTXQDDQRWTWFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F14N3O/c1-3(2)30-6-28-4(7(13,9(15,16)17)10(18,19)20)27-5(29-6)8(14,11(21,22)23)12(24,25)26/h3H,1-2H3.
What are the key properties of 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine?
2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine has a molecular weight of 475.18 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-propan-2-yloxy-1,3,5-triazine is sourced from PubChem (CID 15522408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).