2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane

C18H29FO3 — CID 91337305

IUPAC2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESCCC1C(CF)OC1C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C18H29FO3/c1-2-13-16(10-19)22-18(13)14-8-12-7-11(14)9-15(12)21-17-5-3-4-6-20-17/h11-18H,2-10H2,1H3
InChIKeyGWPUDCZRKBPMSD-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.71
Rot. Bonds5

About 2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane

2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane (PubChem CID 91337305) has the molecular formula C18H29FO3 and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane.

Molecular Properties

Compound Name2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
PubChem CID91337305
Molecular FormulaC18H29FO3
Molecular Weight312.43 g/mol
Exact Mass312.21
IUPAC Name2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESCCC1C(CF)OC1C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C18H29FO3/c1-2-13-16(10-19)22-18(13)14-8-12-7-11(14)9-15(12)21-17-5-3-4-6-20-17/h11-18H,2-10H2,1H3
InChIKeyGWPUDCZRKBPMSD-UHFFFAOYSA-N
XLogP3.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The IUPAC name of 2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane (CID 91337305) is 2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane.
What is the SMILES notation for 2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The canonical SMILES for 2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane is CCC1C(CF)OC1C1CC2CC1CC2OC1CCCCO1.
What is the InChIKey of 2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The InChIKey is GWPUDCZRKBPMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FO3/c1-2-13-16(10-19)22-18(13)14-8-12-7-11(14)9-15(12)21-17-5-3-4-6-20-17/h11-18H,2-10H2,1H3.
What are the key properties of 2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane has a molecular weight of 312.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane is sourced from PubChem (CID 91337305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).