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

C9H6ClF4N5O — CID 87547995

IUPAC5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESFC(F)C(F)(F)COc1ncnc(-n2cncn2)c1Cl
InChIInChI=1S/C9H6ClF4N5O/c10-5-6(19-4-15-2-18-19)16-3-17-7(5)20-1-9(13,14)8(11)12/h2-4,8H,1H2
InChIKeyUOCJIWRGMIDOCS-UHFFFAOYSA-N
MW311.63 g/mol
LogP1.99
Rot. Bonds5

About 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 87547995) has the molecular formula C9H6ClF4N5O and a molecular weight of 311.63 g/mol. Its IUPAC name is 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID87547995
Molecular FormulaC9H6ClF4N5O
Molecular Weight311.63 g/mol
Exact Mass311.02
IUPAC Name5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESFC(F)C(F)(F)COc1ncnc(-n2cncn2)c1Cl
InChIInChI=1S/C9H6ClF4N5O/c10-5-6(19-4-15-2-18-19)16-3-17-7(5)20-1-9(13,14)8(11)12/h2-4,8H,1H2
InChIKeyUOCJIWRGMIDOCS-UHFFFAOYSA-N
XLogP1.99
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.63
LogP ≤ 51.99
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 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 87547995) is 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is FC(F)C(F)(F)COc1ncnc(-n2cncn2)c1Cl.
What is the InChIKey of 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is UOCJIWRGMIDOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF4N5O/c10-5-6(19-4-15-2-18-19)16-3-17-7(5)20-1-9(13,14)8(11)12/h2-4,8H,1H2.
What are the key properties of 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 311.63 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 87547995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).