(1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate

C10H15F3N2O2 — CID 66647980

IUPAC(1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
SMILESCCCCN1C=CN(C)C1OC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O2/c1-3-4-5-15-7-6-14(2)9(15)17-8(16)10(11,12)13/h6-7,9H,3-5H2,1-2H3
InChIKeyODCBSQVGNWBSLP-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.89
Rot. Bonds4

About (1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate

(1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate (PubChem CID 66647980) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is (1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
PubChem CID66647980
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name(1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
SMILESCCCCN1C=CN(C)C1OC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O2/c1-3-4-5-15-7-6-14(2)9(15)17-8(16)10(11,12)13/h6-7,9H,3-5H2,1-2H3
InChIKeyODCBSQVGNWBSLP-UHFFFAOYSA-N
XLogP1.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate (CID 66647980) is (1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate is CCCCN1C=CN(C)C1OC(=O)C(F)(F)F.
What is the InChIKey of (1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate?
The InChIKey is ODCBSQVGNWBSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c1-3-4-5-15-7-6-14(2)9(15)17-8(16)10(11,12)13/h6-7,9H,3-5H2,1-2H3.
What are the key properties of (1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate?
(1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 252.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 66647980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).