4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine

C11H9F6N5O — CID 87546177

IUPAC4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1nc(OCC(F)(F)C(F)C(F)(F)F)cc(-n2cncn2)n1
InChIInChI=1S/C11H9F6N5O/c1-6-20-7(22-5-18-4-19-22)2-8(21-6)23-3-10(13,14)9(12)11(15,16)17/h2,4-5,9H,3H2,1H3
InChIKeyOWTGMTBCYAWJOW-UHFFFAOYSA-N
MW341.22 g/mol
LogP2.28
Rot. Bonds5

About 4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine

4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 87546177) has the molecular formula C11H9F6N5O and a molecular weight of 341.22 g/mol. Its IUPAC name is 4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID87546177
Molecular FormulaC11H9F6N5O
Molecular Weight341.22 g/mol
Exact Mass341.07
IUPAC Name4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1nc(OCC(F)(F)C(F)C(F)(F)F)cc(-n2cncn2)n1
InChIInChI=1S/C11H9F6N5O/c1-6-20-7(22-5-18-4-19-22)2-8(21-6)23-3-10(13,14)9(12)11(15,16)17/h2,4-5,9H,3H2,1H3
InChIKeyOWTGMTBCYAWJOW-UHFFFAOYSA-N
XLogP2.28
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine (CID 87546177) is 4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine is Cc1nc(OCC(F)(F)C(F)C(F)(F)F)cc(-n2cncn2)n1.
What is the InChIKey of 4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is OWTGMTBCYAWJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6N5O/c1-6-20-7(22-5-18-4-19-22)2-8(21-6)23-3-10(13,14)9(12)11(15,16)17/h2,4-5,9H,3H2,1H3.
What are the key properties of 4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine?
4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 341.22 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 87546177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).