trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate

C11H15F3N2O2 — CID 174606773

IUPACtrifluoromethyl 2-imidazol-1-yl-3-methylhexanoate
SMILESCCCC(C)C(C(=O)OC(F)(F)F)n1ccnc1
InChIInChI=1S/C11H15F3N2O2/c1-3-4-8(2)9(16-6-5-15-7-16)10(17)18-11(12,13)14/h5-9H,3-4H2,1-2H3
InChIKeyUGPUDAYEMKLRMR-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.92
Rot. Bonds5

About trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate

trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate (PubChem CID 174606773) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate.

Molecular Properties

Compound Nametrifluoromethyl 2-imidazol-1-yl-3-methylhexanoate
PubChem CID174606773
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Nametrifluoromethyl 2-imidazol-1-yl-3-methylhexanoate
SMILESCCCC(C)C(C(=O)OC(F)(F)F)n1ccnc1
InChIInChI=1S/C11H15F3N2O2/c1-3-4-8(2)9(16-6-5-15-7-16)10(17)18-11(12,13)14/h5-9H,3-4H2,1-2H3
InChIKeyUGPUDAYEMKLRMR-UHFFFAOYSA-N
XLogP2.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(1H-imidazol-1-yl)-4-methylpentanoate
CID 122164028
Tert-butyl 1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]cyclopentane-1-carboxylate
CID 56806100
methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 56955303
methyl (2S)-3-cyclohexyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 58437103
Methyl 3-cyclohexyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 67130756
Methyl 3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 67130816
3,3-Difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)heptanoic acid
CID 87199203
methyl (2S)-4-methyl-2-[4-(trifluoromethyl)imidazol-1-yl]heptanoate
CID 164054058
Methyl 1-imidazolyl laureate
CID 129774627
6-(1-(2-Methoxyethyl) imidazol-3-io)-hexanoate
CID 166449992
Bis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate
CID 11670388
1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide
CID 11845168

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate?
The IUPAC name of trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate (CID 174606773) is trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate.
What is the SMILES notation for trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate?
The canonical SMILES for trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate is CCCC(C)C(C(=O)OC(F)(F)F)n1ccnc1.
What is the InChIKey of trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate?
The InChIKey is UGPUDAYEMKLRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-3-4-8(2)9(16-6-5-15-7-16)10(17)18-11(12,13)14/h5-9H,3-4H2,1-2H3.
What are the key properties of trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate?
trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate has a molecular weight of 264.25 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate is sourced from PubChem (CID 174606773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).