2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene

C23H29F5O — CID 139948948

IUPAC2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCCC1CCC(CCC2=CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)CC1
InChIInChI=1S/C23H29F5O/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-12-19-18(13-17)14-20(24)22(21(19)25)29-23(26,27)28/h11,14-16H,2-10,12-13H2,1H3
InChIKeyASJDKTUTKQLNJX-UHFFFAOYSA-N
MW416.47 g/mol
LogP7.67
Rot. Bonds7

About 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene

2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene (PubChem CID 139948948) has the molecular formula C23H29F5O and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
PubChem CID139948948
Molecular FormulaC23H29F5O
Molecular Weight416.47 g/mol
Exact Mass416.21
IUPAC Name2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCCC1CCC(CCC2=CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)CC1
InChIInChI=1S/C23H29F5O/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-12-19-18(13-17)14-20(24)22(21(19)25)29-23(26,27)28/h11,14-16H,2-10,12-13H2,1H3
InChIKeyASJDKTUTKQLNJX-UHFFFAOYSA-N
XLogP7.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 57.67
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

5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948743
2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139961768
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948908
5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948696
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene
CID 139949009
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene
CID 139948944
2-(4-ethylcyclohexyl)-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948906
5,7-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848586
2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948981
2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139960803
3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene
CID 139952221
5-fluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139961058

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The IUPAC name of 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene (CID 139948948) is 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene.
What is the SMILES notation for 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The canonical SMILES for 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene is CCCCC1CCC(CCC2=CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)CC1.
What is the InChIKey of 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The InChIKey is ASJDKTUTKQLNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F5O/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-12-19-18(13-17)14-20(24)22(21(19)25)29-23(26,27)28/h11,14-16H,2-10,12-13H2,1H3.
What are the key properties of 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene has a molecular weight of 416.47 g/mol, XLogP of 7.67, 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]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene is sourced from PubChem (CID 139948948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).