[4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate

C11H14F3N3O2 — CID 146272858

IUPAC[4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1nccn1C1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H14F3N3O2/c1-8-15-4-7-17(8)9-2-5-16(6-3-9)19-10(18)11(12,13)14/h4,7,9H,2-3,5-6H2,1H3
InChIKeyVXHPPHBSGBVFTF-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.85
Rot. Bonds2

About [4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate

[4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 146272858) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is [4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID146272858
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name[4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1nccn1C1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H14F3N3O2/c1-8-15-4-7-17(8)9-2-5-16(6-3-9)19-10(18)11(12,13)14/h4,7,9H,2-3,5-6H2,1H3
InChIKeyVXHPPHBSGBVFTF-UHFFFAOYSA-N
XLogP1.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate (CID 146272858) is [4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate is Cc1nccn1C1CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is VXHPPHBSGBVFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-8-15-4-7-17(8)9-2-5-16(6-3-9)19-10(18)11(12,13)14/h4,7,9H,2-3,5-6H2,1H3.
What are the key properties of [4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 277.25 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylimidazol-1-yl)piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146272858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).