2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine

C18H12F18N2 — CID 176747378

IUPAC2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(C2CCCCC2)n1
InChIInChI=1S/C18H12F18N2/c19-11(20,13(23,24)15(27,28)17(31,32)33)8-6-9(38-10(37-8)7-4-2-1-3-5-7)12(21,22)14(25,26)16(29,30)18(34,35)36/h6-7H,1-5H2
InChIKeyUIPSSMGXHAVXCL-UHFFFAOYSA-N
MW598.27 g/mol
LogP8.37
Rot. Bonds7

About 2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine

2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine (PubChem CID 176747378) has the molecular formula C18H12F18N2 and a molecular weight of 598.27 g/mol. Its IUPAC name is 2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine.

Molecular Properties

Compound Name2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine
PubChem CID176747378
Molecular FormulaC18H12F18N2
Molecular Weight598.27 g/mol
Exact Mass598.07
IUPAC Name2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(C2CCCCC2)n1
InChIInChI=1S/C18H12F18N2/c19-11(20,13(23,24)15(27,28)17(31,32)33)8-6-9(38-10(37-8)7-4-2-1-3-5-7)12(21,22)14(25,26)16(29,30)18(34,35)36/h6-7H,1-5H2
InChIKeyUIPSSMGXHAVXCL-UHFFFAOYSA-N
XLogP8.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.27
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine?
The IUPAC name of 2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine (CID 176747378) is 2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine.
What is the SMILES notation for 2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine?
The canonical SMILES for 2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(C2CCCCC2)n1.
What is the InChIKey of 2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine?
The InChIKey is UIPSSMGXHAVXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F18N2/c19-11(20,13(23,24)15(27,28)17(31,32)33)8-6-9(38-10(37-8)7-4-2-1-3-5-7)12(21,22)14(25,26)16(29,30)18(34,35)36/h6-7H,1-5H2.
What are the key properties of 2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine?
2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine has a molecular weight of 598.27 g/mol, XLogP of 8.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine is sourced from PubChem (CID 176747378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).