2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene

C23H30F4O — CID 139961768

IUPAC2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCCC1CCC(CCC2=CCc3cc(OC(F)(F)F)c(F)cc3C2)CC1
InChIInChI=1S/C23H30F4O/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-12-19-15-22(28-23(25,26)27)21(24)14-20(19)13-18/h11,14-17H,2-10,12-13H2,1H3
InChIKeySVVZTQILTPHOIO-UHFFFAOYSA-N
MW398.48 g/mol
LogP7.53
Rot. Bonds7

About 2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene

2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene (PubChem CID 139961768) has the molecular formula C23H30F4O and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
PubChem CID139961768
Molecular FormulaC23H30F4O
Molecular Weight398.48 g/mol
Exact Mass398.22
IUPAC Name2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCCC1CCC(CCC2=CCc3cc(OC(F)(F)F)c(F)cc3C2)CC1
InChIInChI=1S/C23H30F4O/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-12-19-15-22(28-23(25,26)27)21(24)14-20(19)13-18/h11,14-17H,2-10,12-13H2,1H3
InChIKeySVVZTQILTPHOIO-UHFFFAOYSA-N
XLogP7.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 57.53
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-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948948
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139961611
3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139961406
2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948981
5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948743
2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948942
7-fluoro-2-[2-(4-heptylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848617
2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139960803
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948908
7-fluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849759
5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948696
7-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 58839845

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The IUPAC name of 2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene (CID 139961768) is 2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene.
What is the SMILES notation for 2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The canonical SMILES for 2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene is CCCCC1CCC(CCC2=CCc3cc(OC(F)(F)F)c(F)cc3C2)CC1.
What is the InChIKey of 2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The InChIKey is SVVZTQILTPHOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4O/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-12-19-15-22(28-23(25,26)27)21(24)14-20(19)13-18/h11,14-17H,2-10,12-13H2,1H3.
What are the key properties of 2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene has a molecular weight of 398.48 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene is sourced from PubChem (CID 139961768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).