2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene

C12H16FNO — CID 23339515

IUPAC2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
SMILESCCC1CCCN1.Fc1c2cccc1O2
InChIInChI=1S/C6H3FO.C6H13N/c7-6-4-2-1-3-5(6)8-4;1-2-6-4-3-5-7-6/h1-3H;6-7H,2-5H2,1H3
InChIKeyQZURNIFHFXLXHY-UHFFFAOYSA-N
MW209.26 g/mol
LogP3.08
Rot. Bonds1

About 2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene

2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene (PubChem CID 23339515) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene.

Molecular Properties

Compound Name2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
PubChem CID23339515
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
SMILESCCC1CCCN1.Fc1c2cccc1O2
InChIInChI=1S/C6H3FO.C6H13N/c7-6-4-2-1-3-5(6)8-4;1-2-6-4-3-5-7-6/h1-3H;6-7H,2-5H2,1H3
InChIKeyQZURNIFHFXLXHY-UHFFFAOYSA-N
XLogP3.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethylpiperidine;6-oxabicyclo[3.1.1]hepta-1(7),2,4-trien-7-ol
CID 23339553
ethane;(2R)-2-ethylpyrrolidine;molecular hydrogen;hydrofluoride
CID 178147337
2-bromo-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine
CID 23339538
2-ethylpiperidine;hydrobromide
CID 131717239
4-fluoro-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CID 94333109
N-ethyl-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CID 102819482
2-fluoro-N,N-dimethyl-6-(pyrrolidin-2-ylmethyl)aniline
CID 117118269
2-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 114489582
4-ethyl-1-(4-fluorophenyl)-1,5-diazocane
CID 54973042
2-[(2,3-difluoro-4-methylphenyl)methyl]pyrrolidine
CID 117301581
2-cyclopentyloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-ethylpyrrolidine
CID 23339514
2-[(2-fluoro-6-methylsulfanylphenyl)methyl]pyrrolidine
CID 117324200

Frequently Asked Questions

What is the IUPAC name of 2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The IUPAC name of 2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene (CID 23339515) is 2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene.
What is the SMILES notation for 2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The canonical SMILES for 2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene is CCC1CCCN1.Fc1c2cccc1O2.
What is the InChIKey of 2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The InChIKey is QZURNIFHFXLXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3FO.C6H13N/c7-6-4-2-1-3-5(6)8-4;1-2-6-4-3-5-7-6/h1-3H;6-7H,2-5H2,1H3.
What are the key properties of 2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene has a molecular weight of 209.26 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpyrrolidine;7-fluoro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene is sourced from PubChem (CID 23339515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).