ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline

C16H26FN — CID 171523747

IUPACethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline
SMILESCC.CCc1ccc2c(c1)CN(CCCF)CC2
InChIInChI=1S/C14H20FN.C2H6/c1-2-12-4-5-13-6-9-16(8-3-7-15)11-14(13)10-12;1-2/h4-5,10H,2-3,6-9,11H2,1H3;1-2H3
InChIKeyMYPWBLRYEHOXND-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.99
Rot. Bonds4

About ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline

ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 171523747) has the molecular formula C16H26FN and a molecular weight of 251.39 g/mol. Its IUPAC name is ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Nameethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline
PubChem CID171523747
Molecular FormulaC16H26FN
Molecular Weight251.39 g/mol
Exact Mass251.20
IUPAC Nameethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline
SMILESCC.CCc1ccc2c(c1)CN(CCCF)CC2
InChIInChI=1S/C14H20FN.C2H6/c1-2-12-4-5-13-6-9-16(8-3-7-15)11-14(13)10-12;1-2/h4-5,10H,2-3,6-9,11H2,1H3;1-2H3
InChIKeyMYPWBLRYEHOXND-UHFFFAOYSA-N
XLogP3.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline (CID 171523747) is ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline is CC.CCc1ccc2c(c1)CN(CCCF)CC2.
What is the InChIKey of ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is MYPWBLRYEHOXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN.C2H6/c1-2-12-4-5-13-6-9-16(8-3-7-15)11-14(13)10-12;1-2/h4-5,10H,2-3,6-9,11H2,1H3;1-2H3.
What are the key properties of ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline?
ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 251.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 171523747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).