ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine

C13H19F3N2O — CID 144611036

IUPACethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine
SMILESCC.CC/C=C(\C)COc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O.C2H6/c1-3-4-8(2)7-17-9-5-6-15-10(16-9)11(12,13)14;1-2/h4-6H,3,7H2,1-2H3;1-2H3/b8-4+;
InChIKeyOXGABPOHCJHUFX-ZFXMFRGYSA-N
MW276.30 g/mol
LogP4.26
Rot. Bonds4

About ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine

ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine (PubChem CID 144611036) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Nameethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine
PubChem CID144611036
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Nameethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine
SMILESCC.CC/C=C(\C)COc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O.C2H6/c1-3-4-8(2)7-17-9-5-6-15-10(16-9)11(12,13)14;1-2/h4-6H,3,7H2,1-2H3;1-2H3/b8-4+;
InChIKeyOXGABPOHCJHUFX-ZFXMFRGYSA-N
XLogP4.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine (CID 144611036) is ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine is CC.CC/C=C(\C)COc1ccnc(C(F)(F)F)n1.
What is the InChIKey of ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine?
The InChIKey is OXGABPOHCJHUFX-ZFXMFRGYSA-N. The full InChI is InChI=1S/C11H13F3N2O.C2H6/c1-3-4-8(2)7-17-9-5-6-15-10(16-9)11(12,13)14;1-2/h4-6H,3,7H2,1-2H3;1-2H3/b8-4+;.
What are the key properties of ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine?
ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine has a molecular weight of 276.30 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(E)-2-methylpent-2-enoxy]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 144611036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).