3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine

C13H20FNO — CID 146247094

IUPAC3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine
SMILESCC1=CCC=C(OCCCN(C)C)C(F)=C1
InChIInChI=1S/C13H20FNO/c1-11-6-4-7-13(12(14)10-11)16-9-5-8-15(2)3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyQSDQPIQVZNZVSG-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.04
Rot. Bonds5

About 3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine

3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine (PubChem CID 146247094) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine
PubChem CID146247094
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine
SMILESCC1=CCC=C(OCCCN(C)C)C(F)=C1
InChIInChI=1S/C13H20FNO/c1-11-6-4-7-13(12(14)10-11)16-9-5-8-15(2)3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyQSDQPIQVZNZVSG-UHFFFAOYSA-N
XLogP3.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine 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 3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine (CID 146247094) is 3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine is CC1=CCC=C(OCCCN(C)C)C(F)=C1.
What is the InChIKey of 3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine?
The InChIKey is QSDQPIQVZNZVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO/c1-11-6-4-7-13(12(14)10-11)16-9-5-8-15(2)3/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine?
3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine has a molecular weight of 225.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 146247094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).