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

C11H9F4N5O — CID 90835774

IUPAC4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESC=C(COc1cc(-n2cncn2)ncn1)C(F)C(F)(F)F
InChIInChI=1S/C11H9F4N5O/c1-7(10(12)11(13,14)15)3-21-9-2-8(17-5-18-9)20-6-16-4-19-20/h2,4-6,10H,1,3H2
InChIKeyQRVLEGGGQRNDGP-UHFFFAOYSA-N
MW303.22 g/mol
LogP1.89
Rot. Bonds5

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

4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 90835774) has the molecular formula C11H9F4N5O and a molecular weight of 303.22 g/mol. Its IUPAC name is 4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID90835774
Molecular FormulaC11H9F4N5O
Molecular Weight303.22 g/mol
Exact Mass303.07
IUPAC Name4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESC=C(COc1cc(-n2cncn2)ncn1)C(F)C(F)(F)F
InChIInChI=1S/C11H9F4N5O/c1-7(10(12)11(13,14)15)3-21-9-2-8(17-5-18-9)20-6-16-4-19-20/h2,4-6,10H,1,3H2
InChIKeyQRVLEGGGQRNDGP-UHFFFAOYSA-N
XLogP1.89
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 90835774) is 4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is C=C(COc1cc(-n2cncn2)ncn1)C(F)C(F)(F)F.
What is the InChIKey of 4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is QRVLEGGGQRNDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N5O/c1-7(10(12)11(13,14)15)3-21-9-2-8(17-5-18-9)20-6-16-4-19-20/h2,4-6,10H,1,3H2.
What are the key properties of 4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 303.22 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 90835774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).