3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene

C23H30F4O — CID 139961406

IUPAC3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene
SMILESCCCCC1CCC(CCC2=Cc3cc(F)c(OC(F)(F)F)cc3CC2)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/h13-17H,2-12H2,1H3
InChIKeyRSVNCKIWFJHIQC-UHFFFAOYSA-N
MW398.48 g/mol
LogP7.83
Rot. Bonds7

About 3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene

3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene (PubChem CID 139961406) has the molecular formula C23H30F4O and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene
PubChem CID139961406
Molecular FormulaC23H30F4O
Molecular Weight398.48 g/mol
Exact Mass398.22
IUPAC Name3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene
SMILESCCCCC1CCC(CCC2=Cc3cc(F)c(OC(F)(F)F)cc3CC2)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/h13-17H,2-12H2,1H3
InChIKeyRSVNCKIWFJHIQC-UHFFFAOYSA-N
XLogP7.83
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 ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139961768
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952091
3-[2-(4-butylcyclohexyl)ethyl]-7-(2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene
CID 139961149
3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene
CID 139952221
6-fluoro-7-(4-pentylcyclohexyl)-3-propyl-1,2-dihydronaphthalene
CID 139961393
6-chloro-3-propyl-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139961235
6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-propyl-1,2-dihydronaphthalene
CID 139961192
7-fluoro-2-[2-(4-heptylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848617
8-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-propylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960658
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960524
7-fluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849759
6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952159

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene?
The IUPAC name of 3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene (CID 139961406) is 3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene.
What is the SMILES notation for 3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene?
The canonical SMILES for 3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene is CCCCC1CCC(CCC2=Cc3cc(F)c(OC(F)(F)F)cc3CC2)CC1.
What is the InChIKey of 3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene?
The InChIKey is RSVNCKIWFJHIQC-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/h13-17H,2-12H2,1H3.
What are the key properties of 3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene?
3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene has a molecular weight of 398.48 g/mol, XLogP of 7.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene is sourced from PubChem (CID 139961406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).