2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine

C12H7F13N2O — CID 86220867

IUPAC2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine
SMILESCCOc1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C12H7F13N2O/c1-2-28-6-26-3-5(4-27-6)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-4H,2H2,1H3
InChIKeyUMUFBTCNPXMSLJ-UHFFFAOYSA-N
MW442.18 g/mol
LogP5.07
Rot. Bonds7

About 2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine

2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine (PubChem CID 86220867) has the molecular formula C12H7F13N2O and a molecular weight of 442.18 g/mol. Its IUPAC name is 2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine.

Molecular Properties

Compound Name2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine
PubChem CID86220867
Molecular FormulaC12H7F13N2O
Molecular Weight442.18 g/mol
Exact Mass442.04
IUPAC Name2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine
SMILESCCOc1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C12H7F13N2O/c1-2-28-6-26-3-5(4-27-6)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-4H,2H2,1H3
InChIKeyUMUFBTCNPXMSLJ-UHFFFAOYSA-N
XLogP5.07
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.18
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Heptafluoropropyl)pyrimidine
CID 119085065
2-Chloro-5-pentylpyrimidine
CID 16756526
2-Chloro-5-decylpyrimidine
CID 22099083
5-Butylpyrimidine
CID 18952838
5-(3-Methylbutyl)-2-(trifluoromethyl)pyrimidine
CID 58449999
5-Propyl-2-(trifluoromethyl)pyrimidine
CID 66695268
5-[2-(Trifluoromethyl)cyclopropyl]pyrimidine
CID 67775531
5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrimidine
CID 67775534
5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyrimidine
CID 67951124
(E)-2-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-1-en-1-ol
CID 67952574
2-Fluoro-5-propylpyrimidine
CID 68073285
5-(2-Methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 70852917

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
The IUPAC name of 2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine (CID 86220867) is 2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine.
What is the SMILES notation for 2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
The canonical SMILES for 2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine is CCOc1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
The InChIKey is UMUFBTCNPXMSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F13N2O/c1-2-28-6-26-3-5(4-27-6)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-4H,2H2,1H3.
What are the key properties of 2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine has a molecular weight of 442.18 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine is sourced from PubChem (CID 86220867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).