ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline

C13H20FN — CID 143140351

IUPACethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
SMILESCC.CCN1CCc2c(F)cccc2C1
InChIInChI=1S/C11H14FN.C2H6/c1-2-13-7-6-10-9(8-13)4-3-5-11(10)12;1-2/h3-5H,2,6-8H2,1H3;1-2H3
InChIKeyWGZGASVJHNXTJN-UHFFFAOYSA-N
MW209.31 g/mol
LogP3.23
Rot. Bonds1

About ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline

ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline (PubChem CID 143140351) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Nameethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
PubChem CID143140351
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Nameethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
SMILESCC.CCN1CCc2c(F)cccc2C1
InChIInChI=1S/C11H14FN.C2H6/c1-2-13-7-6-10-9(8-13)4-3-5-11(10)12;1-2/h3-5H,2,6-8H2,1H3;1-2H3
InChIKeyWGZGASVJHNXTJN-UHFFFAOYSA-N
XLogP3.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline (CID 143140351) is ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline is CC.CCN1CCc2c(F)cccc2C1.
What is the InChIKey of ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline?
The InChIKey is WGZGASVJHNXTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN.C2H6/c1-2-13-7-6-10-9(8-13)4-3-5-11(10)12;1-2/h3-5H,2,6-8H2,1H3;1-2H3.
What are the key properties of ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline?
ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline has a molecular weight of 209.31 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 143140351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).