butyl 2,2,2-trifluoroacetate;1-methylimidazole

C10H15F3N2O2 — CID 67633888

IUPACbutyl 2,2,2-trifluoroacetate;1-methylimidazole
SMILESCCCCOC(=O)C(F)(F)F.Cn1ccnc1
InChIInChI=1S/C6H9F3O2.C4H6N2/c1-2-3-4-11-5(10)6(7,8)9;1-6-3-2-5-4-6/h2-4H2,1H3;2-4H,1H3
InChIKeyAWPPUNMPBOPTFK-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.31
Rot. Bonds3

About butyl 2,2,2-trifluoroacetate;1-methylimidazole

butyl 2,2,2-trifluoroacetate;1-methylimidazole (PubChem CID 67633888) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is butyl 2,2,2-trifluoroacetate;1-methylimidazole.

Molecular Properties

Compound Namebutyl 2,2,2-trifluoroacetate;1-methylimidazole
PubChem CID67633888
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Namebutyl 2,2,2-trifluoroacetate;1-methylimidazole
SMILESCCCCOC(=O)C(F)(F)F.Cn1ccnc1
InChIInChI=1S/C6H9F3O2.C4H6N2/c1-2-3-4-11-5(10)6(7,8)9;1-6-3-2-5-4-6/h2-4H2,1H3;2-4H,1H3
InChIKeyAWPPUNMPBOPTFK-UHFFFAOYSA-N
XLogP2.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,2,2-trifluoroacetate;1-methylimidazole?
The IUPAC name of butyl 2,2,2-trifluoroacetate;1-methylimidazole (CID 67633888) is butyl 2,2,2-trifluoroacetate;1-methylimidazole.
What is the SMILES notation for butyl 2,2,2-trifluoroacetate;1-methylimidazole?
The canonical SMILES for butyl 2,2,2-trifluoroacetate;1-methylimidazole is CCCCOC(=O)C(F)(F)F.Cn1ccnc1.
What is the InChIKey of butyl 2,2,2-trifluoroacetate;1-methylimidazole?
The InChIKey is AWPPUNMPBOPTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2.C4H6N2/c1-2-3-4-11-5(10)6(7,8)9;1-6-3-2-5-4-6/h2-4H2,1H3;2-4H,1H3.
What are the key properties of butyl 2,2,2-trifluoroacetate;1-methylimidazole?
butyl 2,2,2-trifluoroacetate;1-methylimidazole has a molecular weight of 252.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2,2-trifluoroacetate;1-methylimidazole is sourced from PubChem (CID 67633888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).