ethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole

C13H21F3N2O — CID 172585348

IUPACethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole
SMILESCC.CCc1nc(C(F)(F)F)cn1C1CCOCC1
InChIInChI=1S/C11H15F3N2O.C2H6/c1-2-10-15-9(11(12,13)14)7-16(10)8-3-5-17-6-4-8;1-2/h7-8H,2-6H2,1H3;1-2H3
InChIKeyZOFDUDDCLFBVJM-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.84
Rot. Bonds2

About ethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole

ethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole (PubChem CID 172585348) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is ethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Nameethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole
PubChem CID172585348
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Nameethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole
SMILESCC.CCc1nc(C(F)(F)F)cn1C1CCOCC1
InChIInChI=1S/C11H15F3N2O.C2H6/c1-2-10-15-9(11(12,13)14)7-16(10)8-3-5-17-6-4-8;1-2/h7-8H,2-6H2,1H3;1-2H3
InChIKeyZOFDUDDCLFBVJM-UHFFFAOYSA-N
XLogP3.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole?
The IUPAC name of ethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole (CID 172585348) is ethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole.
What is the SMILES notation for ethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole?
The canonical SMILES for ethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole is CC.CCc1nc(C(F)(F)F)cn1C1CCOCC1.
What is the InChIKey of ethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole?
The InChIKey is ZOFDUDDCLFBVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O.C2H6/c1-2-10-15-9(11(12,13)14)7-16(10)8-3-5-17-6-4-8;1-2/h7-8H,2-6H2,1H3;1-2H3.
What are the key properties of ethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole?
ethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole has a molecular weight of 278.32 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 172585348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).