6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene

C21H19ClF2 — CID 58840135

IUPAC6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCC1CCc2c(ccc(C#Cc3ccc(Cl)c(F)c3)c2F)C1
InChIInChI=1S/C21H19ClF2/c1-2-3-14-5-10-18-17(12-14)9-8-16(21(18)24)7-4-15-6-11-19(22)20(23)13-15/h6,8-9,11,13-14H,2-3,5,10,12H2,1H3
InChIKeyWRGKKEVUXACBFG-UHFFFAOYSA-N
MW344.83 g/mol
LogP5.92
Rot. Bonds2

About 6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene

6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 58840135) has the molecular formula C21H19ClF2 and a molecular weight of 344.83 g/mol. Its IUPAC name is 6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
PubChem CID58840135
Molecular FormulaC21H19ClF2
Molecular Weight344.83 g/mol
Exact Mass344.11
IUPAC Name6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCC1CCc2c(ccc(C#Cc3ccc(Cl)c(F)c3)c2F)C1
InChIInChI=1S/C21H19ClF2/c1-2-3-14-5-10-18-17(12-14)9-8-16(21(18)24)7-4-15-6-11-19(22)20(23)13-15/h6,8-9,11,13-14H,2-3,5,10,12H2,1H3
InChIKeyWRGKKEVUXACBFG-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.83
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene 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 6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene (CID 58840135) is 6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene is CCCC1CCc2c(ccc(C#Cc3ccc(Cl)c(F)c3)c2F)C1.
What is the InChIKey of 6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is WRGKKEVUXACBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2/c1-2-3-14-5-10-18-17(12-14)9-8-16(21(18)24)7-4-15-6-11-19(22)20(23)13-15/h6,8-9,11,13-14H,2-3,5,10,12H2,1H3.
What are the key properties of 6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?
6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 344.83 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58840135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).