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

C9H7F4N5O — CID 87547368

IUPAC4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESFC(F)C(F)(F)COc1cc(-n2cncn2)ncn1
InChIInChI=1S/C9H7F4N5O/c10-8(11)9(12,13)2-19-7-1-6(15-4-16-7)18-5-14-3-17-18/h1,3-5,8H,2H2
InChIKeyJBCPBMQTAHJAJS-UHFFFAOYSA-N
MW277.18 g/mol
LogP1.34
Rot. Bonds5

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

4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 87547368) has the molecular formula C9H7F4N5O and a molecular weight of 277.18 g/mol. Its IUPAC name is 4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID87547368
Molecular FormulaC9H7F4N5O
Molecular Weight277.18 g/mol
Exact Mass277.06
IUPAC Name4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESFC(F)C(F)(F)COc1cc(-n2cncn2)ncn1
InChIInChI=1S/C9H7F4N5O/c10-8(11)9(12,13)2-19-7-1-6(15-4-16-7)18-5-14-3-17-18/h1,3-5,8H,2H2
InChIKeyJBCPBMQTAHJAJS-UHFFFAOYSA-N
XLogP1.34
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 87547368) is 4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is FC(F)C(F)(F)COc1cc(-n2cncn2)ncn1.
What is the InChIKey of 4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is JBCPBMQTAHJAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N5O/c10-8(11)9(12,13)2-19-7-1-6(15-4-16-7)18-5-14-3-17-18/h1,3-5,8H,2H2.
What are the key properties of 4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 277.18 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 87547368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).