6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene

C22H22F4O — CID 139852063

IUPAC6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/CCC1CCc2cc(-c3ccc(OC(F)(F)F)c(F)c3)ccc2C1
InChIInChI=1S/C22H22F4O/c1-2-3-4-5-15-6-7-17-13-18(9-8-16(17)12-15)19-10-11-21(20(23)14-19)27-22(24,25)26/h2-3,8-11,13-15H,4-7,12H2,1H3/b3-2+
InChIKeyLUGWXPBGRAUTDG-NSCUHMNNSA-N
MW378.41 g/mol
LogP6.85
Rot. Bonds5

About 6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene

6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852063) has the molecular formula C22H22F4O and a molecular weight of 378.41 g/mol. Its IUPAC name is 6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139852063
Molecular FormulaC22H22F4O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/CCC1CCc2cc(-c3ccc(OC(F)(F)F)c(F)c3)ccc2C1
InChIInChI=1S/C22H22F4O/c1-2-3-4-5-15-6-7-17-13-18(9-8-16(17)12-15)19-10-11-21(20(23)14-19)27-22(24,25)26/h2-3,8-11,13-15H,4-7,12H2,1H3/b3-2+
InChIKeyLUGWXPBGRAUTDG-NSCUHMNNSA-N
XLogP6.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.41
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045098
6-[4-[(E)-pent-3-enoxy]phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139852890
6-(4-fluorophenyl)-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139852551
7-fluoro-6-(4-fluorophenyl)-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139853229
2,6-difluoro-4-[6-[4-[(E)-pent-3-enyl]cyclohexyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzonitrile
CID 139852942
4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 122502215
6-(3,4-difluorophenyl)-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 22709061
7-fluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849759
2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852113
2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane
CID 122577097
2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840279
2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848307

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene (CID 139852063) is 6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene is C/C=C/CCC1CCc2cc(-c3ccc(OC(F)(F)F)c(F)c3)ccc2C1.
What is the InChIKey of 6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is LUGWXPBGRAUTDG-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H22F4O/c1-2-3-4-5-15-6-7-17-13-18(9-8-16(17)12-15)19-10-11-21(20(23)14-19)27-22(24,25)26/h2-3,8-11,13-15H,4-7,12H2,1H3/b3-2+.
What are the key properties of 6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?
6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 378.41 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).