1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene

C16H22F6O2 — CID 23405305

IUPAC1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene
SMILESCCCCOC(C)OC(C(F)(F)F)(C(F)(F)F)C12C=CC(CC1)C2
InChIInChI=1S/C16H22F6O2/c1-3-4-9-23-11(2)24-14(15(17,18)19,16(20,21)22)13-7-5-12(10-13)6-8-13/h5,7,11-12H,3-4,6,8-10H2,1-2H3
InChIKeyJLSCIDLBIGJNNM-UHFFFAOYSA-N
MW360.34 g/mol
LogP5.39
Rot. Bonds7

About 1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene

1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene (PubChem CID 23405305) has the molecular formula C16H22F6O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is 1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene
PubChem CID23405305
Molecular FormulaC16H22F6O2
Molecular Weight360.34 g/mol
Exact Mass360.15
IUPAC Name1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene
SMILESCCCCOC(C)OC(C(F)(F)F)(C(F)(F)F)C12C=CC(CC1)C2
InChIInChI=1S/C16H22F6O2/c1-3-4-9-23-11(2)24-14(15(17,18)19,16(20,21)22)13-7-5-12(10-13)6-8-13/h5,7,11-12H,3-4,6,8-10H2,1-2H3
InChIKeyJLSCIDLBIGJNNM-UHFFFAOYSA-N
XLogP5.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.34
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene (CID 23405305) is 1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene is CCCCOC(C)OC(C(F)(F)F)(C(F)(F)F)C12C=CC(CC1)C2.
What is the InChIKey of 1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is JLSCIDLBIGJNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O2/c1-3-4-9-23-11(2)24-14(15(17,18)19,16(20,21)22)13-7-5-12(10-13)6-8-13/h5,7,11-12H,3-4,6,8-10H2,1-2H3.
What are the key properties of 1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene?
1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 360.34 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-butoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 23405305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).