3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile

C9H12F3NO2 — CID 65394387

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile
SMILESN#CC1(CCOCC(F)(F)F)CCOC1
InChIInChI=1S/C9H12F3NO2/c10-9(11,12)7-15-4-2-8(5-13)1-3-14-6-8/h1-4,6-7H2
InChIKeyYIVPTVMIHRZKAV-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.89
Rot. Bonds4

About 3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile

3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile (PubChem CID 65394387) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile
PubChem CID65394387
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile
SMILESN#CC1(CCOCC(F)(F)F)CCOC1
InChIInChI=1S/C9H12F3NO2/c10-9(11,12)7-15-4-2-8(5-13)1-3-14-6-8/h1-4,6-7H2
InChIKeyYIVPTVMIHRZKAV-UHFFFAOYSA-N
XLogP1.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carbonitrile
CID 65379314
1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile
CID 80602622
3-(chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane
CID 66034349
1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carbonitrile
CID 65379316
3-(3-hydroxypropyl)oxolane-3-carbonitrile
CID 130513834
4-(bromomethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]oxane
CID 66050172
3-(2-cyclopentylethyl)oxolane-3-carbonitrile
CID 130479200
3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile
CID 65393555
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65406904
3-dodecyloxolane-3-carbonitrile
CID 65392721
N-methyl-1-[3-[3-(2,2,2-trifluoroethoxy)propyl]oxolan-3-yl]methanamine
CID 62717865
1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropan-1-ol
CID 103212074

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile (CID 65394387) is 3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile is N#CC1(CCOCC(F)(F)F)CCOC1.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile?
The InChIKey is YIVPTVMIHRZKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c10-9(11,12)7-15-4-2-8(5-13)1-3-14-6-8/h1-4,6-7H2.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile?
3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile has a molecular weight of 223.19 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile is sourced from PubChem (CID 65394387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).