1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane

C16H23F7O2 — CID 12010749

IUPAC1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane
SMILESC=COCCCCOC(F)(F)C(F)(F)C1CCC(CC(F)(F)F)CC1
InChIInChI=1S/C16H23F7O2/c1-2-24-9-3-4-10-25-16(22,23)15(20,21)13-7-5-12(6-8-13)11-14(17,18)19/h2,12-13H,1,3-11H2
InChIKeyFYWDXFJLRVOIRU-UHFFFAOYSA-N
MW380.34 g/mol
LogP5.93
Rot. Bonds10

About 1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane

1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane (PubChem CID 12010749) has the molecular formula C16H23F7O2 and a molecular weight of 380.34 g/mol. Its IUPAC name is 1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane.

Molecular Properties

Compound Name1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane
PubChem CID12010749
Molecular FormulaC16H23F7O2
Molecular Weight380.34 g/mol
Exact Mass380.16
IUPAC Name1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane
SMILESC=COCCCCOC(F)(F)C(F)(F)C1CCC(CC(F)(F)F)CC1
InChIInChI=1S/C16H23F7O2/c1-2-24-9-3-4-10-25-16(22,23)15(20,21)13-7-5-12(6-8-13)11-14(17,18)19/h2,12-13H,1,3-11H2
InChIKeyFYWDXFJLRVOIRU-UHFFFAOYSA-N
XLogP5.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.34
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,2,3,3,3-Hexafluoro-1-{[4 (vinyloxymethyl)cyclohexyl]methoxy}propane
CID 18364359
1-(Ethenoxymethyl)-4-(3,3,3-trifluoropropoxymethyl)cyclohexane
CID 20697784
1-(Ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane
CID 20730496
1-(Ethenoxymethyl)-4-(2,2,2-trifluoroethoxymethyl)cyclohexane
CID 20730497
1-(2-Ethenoxyethyl)-4-(1,1,2,3,3,3-hexafluoropropoxymethyl)cyclohexane
CID 53784864
1-(1-Ethenoxyethyl)-4-(1,1,2,3,3,3-hexafluoropropoxymethyl)cyclohexane
CID 88095917
2-(4-Ethenoxybutoxymethyl)-1,3,5-trifluorocyclohexane
CID 140421307
1-(Ethenoxymethyl)-4-(1,1,2,2,3,3-hexafluoropropoxymethyl)cyclohexane
CID 141025340
[6-Ethenoxy-1,1,1-trifluoro-3-(1,2,2,2-tetrafluoroethoxy)hexan-3-yl]cyclohexane
CID 151275279
1-(Ethenoxymethyl)-4-(3,3,3-trifluoropropoxymethyl)cyclohexane;hydrofluoride
CID 160118286
Difluoromethane;1-(ethenoxymethyl)-4-(2-fluoroethoxymethyl)cyclohexane
CID 91461471

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane?
The IUPAC name of 1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane (CID 12010749) is 1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane.
What is the SMILES notation for 1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane?
The canonical SMILES for 1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane is C=COCCCCOC(F)(F)C(F)(F)C1CCC(CC(F)(F)F)CC1.
What is the InChIKey of 1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane?
The InChIKey is FYWDXFJLRVOIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F7O2/c1-2-24-9-3-4-10-25-16(22,23)15(20,21)13-7-5-12(6-8-13)11-14(17,18)19/h2,12-13H,1,3-11H2.
What are the key properties of 1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane?
1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane has a molecular weight of 380.34 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethenoxybutoxy)-1,1,2,2-tetrafluoroethyl]-4-(2,2,2-trifluoroethyl)cyclohexane is sourced from PubChem (CID 12010749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).