1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone

C9H11F3N2O — CID 102287824

IUPAC1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone
SMILESCCCCn1ccnc1C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-2-3-5-14-6-4-13-8(14)7(15)9(10,11)12/h4,6H,2-3,5H2,1H3
InChIKeyRSIXSTHABYVAQW-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.43
Rot. Bonds4

About 1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone

1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 102287824) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone
PubChem CID102287824
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone
SMILESCCCCn1ccnc1C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-2-3-5-14-6-4-13-8(14)7(15)9(10,11)12/h4,6H,2-3,5H2,1H3
InChIKeyRSIXSTHABYVAQW-UHFFFAOYSA-N
XLogP2.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-one
CID 12325302
1-methyl-2-(1-methyl-1H-imidazole-2-carbonyl)-1H-imidazole
CID 4594484
1-(1-Methyl-1H-imidazol-2-yl)ethan-1-one
CID 14339671
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
1-Propyl-1H-imidazole-2-carbaldehyde
CID 4777660
1-(1-ethyl-1H-imidazol-2-yl)ethan-1-one
CID 23564055
1-(1-methyl-1H-imidazol-2-yl)propan-1-one
CID 60660029
2,2,2-Trichloro-1-(1-methylimidazol-2-yl)ethanone
CID 11299122
3-(1-Methyl-1H-imidazol-2-yl)-3-oxopropanenitrile
CID 13861125
1-(2-methylpropyl)-1H-imidazole-2-carbaldehyde
CID 22938609
1-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbaldehyde
CID 22938841
1-(difluoromethyl)-1H-imidazole-2-carbaldehyde
CID 50989406

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone (CID 102287824) is 1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone is CCCCn1ccnc1C(=O)C(F)(F)F.
What is the InChIKey of 1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is RSIXSTHABYVAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-2-3-5-14-6-4-13-8(14)7(15)9(10,11)12/h4,6H,2-3,5H2,1H3.
What are the key properties of 1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone?
1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 220.19 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylimidazol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 102287824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).