2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline

C16H18F7NO — CID 90718439

IUPAC2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)COCCCN1CCc2ccccc2C1
InChIInChI=1S/C16H18F7NO/c17-14(18,15(19,20)16(21,22)23)11-25-9-3-7-24-8-6-12-4-1-2-5-13(12)10-24/h1-2,4-5H,3,6-11H2
InChIKeyKBIWELJOWROMKL-UHFFFAOYSA-N
MW373.31 g/mol
LogP4.28
Rot. Bonds7

About 2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline

2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 90718439) has the molecular formula C16H18F7NO and a molecular weight of 373.31 g/mol. Its IUPAC name is 2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline
PubChem CID90718439
Molecular FormulaC16H18F7NO
Molecular Weight373.31 g/mol
Exact Mass373.13
IUPAC Name2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)COCCCN1CCc2ccccc2C1
InChIInChI=1S/C16H18F7NO/c17-14(18,15(19,20)16(21,22)23)11-25-9-3-7-24-8-6-12-4-1-2-5-13(12)10-24/h1-2,4-5H,3,6-11H2
InChIKeyKBIWELJOWROMKL-UHFFFAOYSA-N
XLogP4.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-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-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline (CID 90718439) is 2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline is FC(F)(F)C(F)(F)C(F)(F)COCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is KBIWELJOWROMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F7NO/c17-14(18,15(19,20)16(21,22)23)11-25-9-3-7-24-8-6-12-4-1-2-5-13(12)10-24/h1-2,4-5H,3,6-11H2.
What are the key properties of 2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline?
2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 373.31 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 90718439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).