1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile

C13H20F3NO — CID 80602622

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile
SMILESN#CC1(CCOCC(F)(F)F)CCCCCCC1
InChIInChI=1S/C13H20F3NO/c14-13(15,16)11-18-9-8-12(10-17)6-4-2-1-3-5-7-12/h1-9,11H2
InChIKeyBXAURFXPQIRTTG-UHFFFAOYSA-N
MW263.30 g/mol
LogP4.21
Rot. Bonds4

About 1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile

1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile (PubChem CID 80602622) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile
PubChem CID80602622
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile
SMILESN#CC1(CCOCC(F)(F)F)CCCCCCC1
InChIInChI=1S/C13H20F3NO/c14-13(15,16)11-18-9-8-12(10-17)6-4-2-1-3-5-7-12/h1-9,11H2
InChIKeyBXAURFXPQIRTTG-UHFFFAOYSA-N
XLogP4.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carbonitrile
CID 65379316
1-(2-ethoxyethyl)cycloheptane-1-carbonitrile
CID 65390901
3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile
CID 65394387
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile
CID 104568465
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65406904
1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile
CID 103415019
1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine
CID 62622346
2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carbonitrile
CID 65393991
1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropan-1-ol
CID 103212074
1-(2-hydroxyethyl)cycloheptane-1-carbonitrile
CID 130514134
1-(2,2,2-trifluoroethyl)cyclobutane-1-carbonitrile
CID 130513647

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile (CID 80602622) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile is N#CC1(CCOCC(F)(F)F)CCCCCCC1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile?
The InChIKey is BXAURFXPQIRTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c14-13(15,16)11-18-9-8-12(10-17)6-4-2-1-3-5-7-12/h1-9,11H2.
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile?
1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80602622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).