2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine

C11H9F6N5O2 — CID 87548021

IUPAC2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine
SMILESCOc1cnc(OCC(F)(F)C(F)C(F)(F)F)nc1-n1cncn1
InChIInChI=1S/C11H9F6N5O2/c1-23-6-2-19-9(21-7(6)22-5-18-4-20-22)24-3-10(13,14)8(12)11(15,16)17/h2,4-5,8H,3H2,1H3
InChIKeyXJWFZJPSODPJEG-UHFFFAOYSA-N
MW357.21 g/mol
LogP1.98
Rot. Bonds6

About 2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine

2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 87548021) has the molecular formula C11H9F6N5O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is 2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID87548021
Molecular FormulaC11H9F6N5O2
Molecular Weight357.21 g/mol
Exact Mass357.07
IUPAC Name2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine
SMILESCOc1cnc(OCC(F)(F)C(F)C(F)(F)F)nc1-n1cncn1
InChIInChI=1S/C11H9F6N5O2/c1-23-6-2-19-9(21-7(6)22-5-18-4-20-22)24-3-10(13,14)8(12)11(15,16)17/h2,4-5,8H,3H2,1H3
InChIKeyXJWFZJPSODPJEG-UHFFFAOYSA-N
XLogP1.98
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine (CID 87548021) is 2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine is COc1cnc(OCC(F)(F)C(F)C(F)(F)F)nc1-n1cncn1.
What is the InChIKey of 2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is XJWFZJPSODPJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6N5O2/c1-23-6-2-19-9(21-7(6)22-5-18-4-20-22)24-3-10(13,14)8(12)11(15,16)17/h2,4-5,8H,3H2,1H3.
What are the key properties of 2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine?
2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 357.21 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-4-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 87548021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).