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

C11H14FN — CID 58157151

IUPAC2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
SMILESCCN1CCc2c(F)cccc2C1
InChIInChI=1S/C11H14FN/c1-2-13-7-6-10-9(8-13)4-3-5-11(10)12/h3-5H,2,6-8H2,1H3
InChIKeySNJZKPIYMRXQAD-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.20
Rot. Bonds1

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

2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline (PubChem CID 58157151) has the molecular formula C11H14FN and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
PubChem CID58157151
Molecular FormulaC11H14FN
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC Name2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
SMILESCCN1CCc2c(F)cccc2C1
InChIInChI=1S/C11H14FN/c1-2-13-7-6-10-9(8-13)4-3-5-11(10)12/h3-5H,2,6-8H2,1H3
InChIKeySNJZKPIYMRXQAD-UHFFFAOYSA-N
XLogP2.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline (CID 58157151) is 2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline is CCN1CCc2c(F)cccc2C1.
What is the InChIKey of 2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline?
The InChIKey is SNJZKPIYMRXQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN/c1-2-13-7-6-10-9(8-13)4-3-5-11(10)12/h3-5H,2,6-8H2,1H3.
What are the key properties of 2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline?
2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline has a molecular weight of 179.24 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 58157151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).