[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate

C12H16F3N3O2 — CID 142433491

IUPAC[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate
SMILESO=C(OCC1CCN(CC(F)(F)F)CC1)n1ccnc1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)8-17-4-1-10(2-5-17)7-20-11(19)18-6-3-16-9-18/h3,6,9-10H,1-2,4-5,7-8H2
InChIKeyKZCXUPPJICHQKB-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.14
Rot. Bonds3

About [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate

[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate (PubChem CID 142433491) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate
PubChem CID142433491
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate
SMILESO=C(OCC1CCN(CC(F)(F)F)CC1)n1ccnc1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)8-17-4-1-10(2-5-17)7-20-11(19)18-6-3-16-9-18/h3,6,9-10H,1-2,4-5,7-8H2
InChIKeyKZCXUPPJICHQKB-UHFFFAOYSA-N
XLogP2.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate (CID 142433491) is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate is O=C(OCC1CCN(CC(F)(F)F)CC1)n1ccnc1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate?
The InChIKey is KZCXUPPJICHQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)8-17-4-1-10(2-5-17)7-20-11(19)18-6-3-16-9-18/h3,6,9-10H,1-2,4-5,7-8H2.
What are the key properties of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate?
[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl imidazole-1-carboxylate is sourced from PubChem (CID 142433491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).