formic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole

C16H17F3N2O4 — CID 155971874

IUPACformic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole
SMILESFC(F)(F)Oc1cccc(-c2nccn2C2CCOCC2)c1.O=CO
InChIInChI=1S/C15H15F3N2O2.CH2O2/c16-15(17,18)22-13-3-1-2-11(10-13)14-19-6-7-20(14)12-4-8-21-9-5-12;2-1-3/h1-3,6-7,10,12H,4-5,8-9H2;1H,(H,2,3)
InChIKeyDQFKUYOSEXSBBQ-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.50
Rot. Bonds3

About formic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole

formic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole (PubChem CID 155971874) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is formic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole.

Molecular Properties

Compound Nameformic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole
PubChem CID155971874
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Nameformic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole
SMILESFC(F)(F)Oc1cccc(-c2nccn2C2CCOCC2)c1.O=CO
InChIInChI=1S/C15H15F3N2O2.CH2O2/c16-15(17,18)22-13-3-1-2-11(10-13)14-19-6-7-20(14)12-4-8-21-9-5-12;2-1-3/h1-3,6-7,10,12H,4-5,8-9H2;1H,(H,2,3)
InChIKeyDQFKUYOSEXSBBQ-UHFFFAOYSA-N
XLogP3.50
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole?
The IUPAC name of formic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole (CID 155971874) is formic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole.
What is the SMILES notation for formic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole?
The canonical SMILES for formic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole is FC(F)(F)Oc1cccc(-c2nccn2C2CCOCC2)c1.O=CO.
What is the InChIKey of formic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole?
The InChIKey is DQFKUYOSEXSBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2.CH2O2/c16-15(17,18)22-13-3-1-2-11(10-13)14-19-6-7-20(14)12-4-8-21-9-5-12;2-1-3/h1-3,6-7,10,12H,4-5,8-9H2;1H,(H,2,3).
What are the key properties of formic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole?
formic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole has a molecular weight of 358.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-(oxan-4-yl)-2-[3-(trifluoromethoxy)phenyl]imidazole is sourced from PubChem (CID 155971874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).