1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane

C18H12F20N4 — CID 534650

IUPAC1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane
SMILESFC(F)(F)C(F)(F)C(c1nc(N2CCCCCC2)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H12F20N4/c19-12(20,18(36,37)38)10(13(21,22)23,14(24,25)26)7-39-8(41-9(40-7)42-5-3-1-2-4-6-42)11(15(27,28)29,16(30,31)32)17(33,34)35/h1-6H2
InChIKeyDOUXAPANOHRKFU-UHFFFAOYSA-N
MW664.28 g/mol
LogP7.74
Rot. Bonds4

About 1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane

1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane (PubChem CID 534650) has the molecular formula C18H12F20N4 and a molecular weight of 664.28 g/mol. Its IUPAC name is 1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane.

Molecular Properties

Compound Name1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane
PubChem CID534650
Molecular FormulaC18H12F20N4
Molecular Weight664.28 g/mol
Exact Mass664.07
IUPAC Name1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane
SMILESFC(F)(F)C(F)(F)C(c1nc(N2CCCCCC2)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H12F20N4/c19-12(20,18(36,37)38)10(13(21,22)23,14(24,25)26)7-39-8(41-9(40-7)42-5-3-1-2-4-6-42)11(15(27,28)29,16(30,31)32)17(33,34)35/h1-6H2
InChIKeyDOUXAPANOHRKFU-UHFFFAOYSA-N
XLogP7.74
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.28
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane?
The IUPAC name of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane (CID 534650) is 1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane.
What is the SMILES notation for 1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane?
The canonical SMILES for 1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane is FC(F)(F)C(F)(F)C(c1nc(N2CCCCCC2)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane?
The InChIKey is DOUXAPANOHRKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F20N4/c19-12(20,18(36,37)38)10(13(21,22)23,14(24,25)26)7-39-8(41-9(40-7)42-5-3-1-2-4-6-42)11(15(27,28)29,16(30,31)32)17(33,34)35/h1-6H2.
What are the key properties of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane?
1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane has a molecular weight of 664.28 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazin-2-yl]azepane is sourced from PubChem (CID 534650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).