2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

C21H20F4O — CID 139847963

IUPAC2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCc1ccc(C2CCc3cc(OC(F)(F)F)c(F)cc3C2)cc1
InChIInChI=1S/C21H20F4O/c1-2-3-4-14-5-7-15(8-6-14)16-9-10-17-13-20(26-21(23,24)25)19(22)12-18(17)11-16/h2,5-8,12-13,16H,1,3-4,9-11H2
InChIKeyMINBYABTDJCLHJ-UHFFFAOYSA-N
MW364.38 g/mol
LogP6.12
Rot. Bonds5

About 2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139847963) has the molecular formula C21H20F4O and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
PubChem CID139847963
Molecular FormulaC21H20F4O
Molecular Weight364.38 g/mol
Exact Mass364.15
IUPAC Name2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCc1ccc(C2CCc3cc(OC(F)(F)F)c(F)cc3C2)cc1
InChIInChI=1S/C21H20F4O/c1-2-3-4-14-5-7-15(8-6-14)16-9-10-17-13-20(26-21(23,24)25)19(22)12-18(17)11-16/h2,5-8,12-13,16H,1,3-4,9-11H2
InChIKeyMINBYABTDJCLHJ-UHFFFAOYSA-N
XLogP6.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.38
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-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

Related Compounds

2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848307
6-but-3-enyl-2-(4-ethenylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139849706
5-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848575
6-but-3-enyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849823
6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139849251
6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848065
6-but-3-enyl-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849735
4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 59329637
2-(4-but-3-enyl-2,6-difluorophenyl)-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139848317
5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849085
2-(4-but-3-enyl-2,6-difluorophenyl)-6-ethyl-1,2,3,4-tetrahydronaphthalene
CID 139847826
2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139848835

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (CID 139847963) is 2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is C=CCCc1ccc(C2CCc3cc(OC(F)(F)F)c(F)cc3C2)cc1.
What is the InChIKey of 2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is MINBYABTDJCLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O/c1-2-3-4-14-5-7-15(8-6-14)16-9-10-17-13-20(26-21(23,24)25)19(22)12-18(17)11-16/h2,5-8,12-13,16H,1,3-4,9-11H2.
What are the key properties of 2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 364.38 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enylphenyl)-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139847963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).