1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole

C9H15F3N2 — CID 66952539

IUPAC1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole
SMILESCCCCN1C=CN(CC(F)(F)F)C1
InChIInChI=1S/C9H15F3N2/c1-2-3-4-13-5-6-14(8-13)7-9(10,11)12/h5-6H,2-4,7-8H2,1H3
InChIKeyLHWKFEHTVFHIQZ-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.40
Rot. Bonds4

About 1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole

1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole (PubChem CID 66952539) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole.

Molecular Properties

Compound Name1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole
PubChem CID66952539
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole
SMILESCCCCN1C=CN(CC(F)(F)F)C1
InChIInChI=1S/C9H15F3N2/c1-2-3-4-13-5-6-14(8-13)7-9(10,11)12/h5-6H,2-4,7-8H2,1H3
InChIKeyLHWKFEHTVFHIQZ-UHFFFAOYSA-N
XLogP2.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole?
The IUPAC name of 1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole (CID 66952539) is 1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole.
What is the SMILES notation for 1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole?
The canonical SMILES for 1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole is CCCCN1C=CN(CC(F)(F)F)C1.
What is the InChIKey of 1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole?
The InChIKey is LHWKFEHTVFHIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-2-3-4-13-5-6-14(8-13)7-9(10,11)12/h5-6H,2-4,7-8H2,1H3.
What are the key properties of 1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole?
1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole has a molecular weight of 208.23 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,2,2-trifluoroethyl)-2H-imidazole is sourced from PubChem (CID 66952539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).