ethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane

C17H26FN — CID 164922588

IUPACethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane
SMILESCC.CCC.CCc1cncc2ccc(C)c(F)c12
InChIInChI=1S/C12H12FN.C3H8.C2H6/c1-3-9-6-14-7-10-5-4-8(2)12(13)11(9)10;1-3-2;1-2/h4-7H,3H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyYECNDIFOMRPPTK-UHFFFAOYSA-N
MW263.40 g/mol
LogP5.69
Rot. Bonds1

About ethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane

ethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane (PubChem CID 164922588) has the molecular formula C17H26FN and a molecular weight of 263.40 g/mol. Its IUPAC name is ethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane.

Molecular Properties

Compound Nameethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane
PubChem CID164922588
Molecular FormulaC17H26FN
Molecular Weight263.40 g/mol
Exact Mass263.20
IUPAC Nameethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane
SMILESCC.CCC.CCc1cncc2ccc(C)c(F)c12
InChIInChI=1S/C12H12FN.C3H8.C2H6/c1-3-9-6-14-7-10-5-4-8(2)12(13)11(9)10;1-3-2;1-2/h4-7H,3H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyYECNDIFOMRPPTK-UHFFFAOYSA-N
XLogP5.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.40
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane?
The IUPAC name of ethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane (CID 164922588) is ethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane.
What is the SMILES notation for ethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane?
The canonical SMILES for ethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane is CC.CCC.CCc1cncc2ccc(C)c(F)c12.
What is the InChIKey of ethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane?
The InChIKey is YECNDIFOMRPPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN.C3H8.C2H6/c1-3-9-6-14-7-10-5-4-8(2)12(13)11(9)10;1-3-2;1-2/h4-7H,3H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane?
ethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane has a molecular weight of 263.40 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-5-fluoro-6-methylisoquinoline;propane is sourced from PubChem (CID 164922588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).