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

C17H12F18N4 — CID 549571

IUPAC1-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane
SMILESFC(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/C17H12F18N4/c18-12(19,20)10(13(21,22)23,14(24,25)26)7-36-8(38-9(37-7)39-5-3-1-2-4-6-39)11(15(27,28)29,16(30,31)32)17(33,34)35/h1-6H2
InChIKeyPVSWIGMWTJVBGS-UHFFFAOYSA-N
MW614.27 g/mol
LogP7.10
Rot. Bonds3

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

1-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane (PubChem CID 549571) has the molecular formula C17H12F18N4 and a molecular weight of 614.27 g/mol. Its IUPAC name is 1-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane.

Molecular Properties

Compound Name1-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane
PubChem CID549571
Molecular FormulaC17H12F18N4
Molecular Weight614.27 g/mol
Exact Mass614.08
IUPAC Name1-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane
SMILESFC(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/C17H12F18N4/c18-12(19,20)10(13(21,22)23,14(24,25)26)7-36-8(38-9(37-7)39-5-3-1-2-4-6-39)11(15(27,28)29,16(30,31)32)17(33,34)35/h1-6H2
InChIKeyPVSWIGMWTJVBGS-UHFFFAOYSA-N
XLogP7.10
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.27
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(Hexahydroazepin-1-yl)-4-[2,2,3,3,3-pentafluoro-1,1-bis(trifluoromethyl)propyl]-6-[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl]-1,3,5-triazine
CID 534650
2-(Dipropylamino)-4-[2,2,3,3,3-pentafluoro-1,1-bis(trifluoromethyl)propyl]-6-[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl]-1,3,5-triazine
CID 536260
4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-N,N-dipropyl-1,3,5-triazin-2-amine
CID 541429
1,3,5-Triazine, 2-piperidino-4,6-bis(perfluoro-tert-butyl)-
CID 549900
2-[2,2,3,3,3-Pentafluoro-1,1-bis(trifluoromethyl)propyl]-4-piperidino-6-[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl]-1,3,5-triazine
CID 635712
1,3,5-Triazine, 2-diethylamino-4,6-bis(nonafluoro-tert-butyl)-
CID 636025
4-(Azepan-1-yl)-6-tert-butyl-1,3,5-triazin-2-amine
CID 63867620

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane?
The IUPAC name of 1-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane (CID 549571) is 1-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane.
What is the SMILES notation for 1-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane?
The canonical SMILES for 1-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane is FC(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-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane?
The InChIKey is PVSWIGMWTJVBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F18N4/c18-12(19,20)10(13(21,22)23,14(24,25)26)7-36-8(38-9(37-7)39-5-3-1-2-4-6-39)11(15(27,28)29,16(30,31)32)17(33,34)35/h1-6H2.
What are the key properties of 1-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane?
1-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane has a molecular weight of 614.27 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]azepane is sourced from PubChem (CID 549571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).