1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene

C12H17FO — CID 174349896

IUPAC1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene
SMILESCOCCCC1=C(C)C=CCC(F)=C1
InChIInChI=1S/C12H17FO/c1-10-5-3-7-12(13)9-11(10)6-4-8-14-2/h3,5,9H,4,6-8H2,1-2H3
InChIKeyZQIKGDDVPGOEIH-UHFFFAOYSA-N
MW196.26 g/mol
LogP3.54
Rot. Bonds4

About 1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene

1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene (PubChem CID 174349896) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is 1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene
PubChem CID174349896
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene
SMILESCOCCCC1=C(C)C=CCC(F)=C1
InChIInChI=1S/C12H17FO/c1-10-5-3-7-12(13)9-11(10)6-4-8-14-2/h3,5,9H,4,6-8H2,1-2H3
InChIKeyZQIKGDDVPGOEIH-UHFFFAOYSA-N
XLogP3.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene 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 1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene?
The IUPAC name of 1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene (CID 174349896) is 1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene is COCCCC1=C(C)C=CCC(F)=C1.
What is the InChIKey of 1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene?
The InChIKey is ZQIKGDDVPGOEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO/c1-10-5-3-7-12(13)9-11(10)6-4-8-14-2/h3,5,9H,4,6-8H2,1-2H3.
What are the key properties of 1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene?
1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene has a molecular weight of 196.26 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(3-methoxypropyl)-4-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 174349896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).