2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline

C12H14F3N — CID 102386513

IUPAC2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)CCN1CCc2ccccc2C1
InChIInChI=1S/C12H14F3N/c13-12(14,15)6-8-16-7-5-10-3-1-2-4-11(10)9-16/h1-4H,5-9H2
InChIKeyXGCYKPYHPZVREW-UHFFFAOYSA-N
MW229.25 g/mol
LogP3.00
Rot. Bonds2

About 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline

2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 102386513) has the molecular formula C12H14F3N and a molecular weight of 229.25 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline
PubChem CID102386513
Molecular FormulaC12H14F3N
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)CCN1CCc2ccccc2C1
InChIInChI=1S/C12H14F3N/c13-12(14,15)6-8-16-7-5-10-3-1-2-4-11(10)9-16/h1-4H,5-9H2
InChIKeyXGCYKPYHPZVREW-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(3,3,3-trifluoropropyl)-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 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline (CID 102386513) is 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline is FC(F)(F)CCN1CCc2ccccc2C1.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is XGCYKPYHPZVREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c13-12(14,15)6-8-16-7-5-10-3-1-2-4-11(10)9-16/h1-4H,5-9H2.
What are the key properties of 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline?
2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 229.25 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 102386513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).