2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene

C28H31F5O — CID 139948720

IUPAC2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCCCC1CC(F)C(c2ccc(C3=CCc4cc(OC(F)(F)F)ccc4C3)cc2)C(F)C1
InChIInChI=1S/C28H31F5O/c1-2-3-4-5-18-14-25(29)27(26(30)15-18)20-8-6-19(7-9-20)21-10-11-23-17-24(34-28(31,32)33)13-12-22(23)16-21/h6-10,12-13,17-18,25-27H,2-5,11,14-16H2,1H3
InChIKeyRGSKDJYSEDATIC-UHFFFAOYSA-N
MW478.55 g/mol
LogP8.52
Rot. Bonds7

About 2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene

2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene (PubChem CID 139948720) has the molecular formula C28H31F5O and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
PubChem CID139948720
Molecular FormulaC28H31F5O
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCCCC1CC(F)C(c2ccc(C3=CCc4cc(OC(F)(F)F)ccc4C3)cc2)C(F)C1
InChIInChI=1S/C28H31F5O/c1-2-3-4-5-18-14-25(29)27(26(30)15-18)20-8-6-19(7-9-20)21-10-11-23-17-24(34-28(31,32)33)13-12-22(23)16-21/h6-10,12-13,17-18,25-27H,2-5,11,14-16H2,1H3
InChIKeyRGSKDJYSEDATIC-UHFFFAOYSA-N
XLogP8.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,6-difluoro-4-propylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948762
2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948914
2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948981
2-[4-(4-butylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene
CID 139961736
6-fluoro-2-[4-(2-fluoro-4-propylcyclohexyl)phenyl]-1,4-dihydronaphthalene
CID 139948778
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948942
5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
CID 167341455
9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane
CID 15201511
3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139951864
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329888
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
CID 66824559

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The IUPAC name of 2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene (CID 139948720) is 2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene.
What is the SMILES notation for 2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The canonical SMILES for 2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene is CCCCCC1CC(F)C(c2ccc(C3=CCc4cc(OC(F)(F)F)ccc4C3)cc2)C(F)C1.
What is the InChIKey of 2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The InChIKey is RGSKDJYSEDATIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F5O/c1-2-3-4-5-18-14-25(29)27(26(30)15-18)20-8-6-19(7-9-20)21-10-11-23-17-24(34-28(31,32)33)13-12-22(23)16-21/h6-10,12-13,17-18,25-27H,2-5,11,14-16H2,1H3.
What are the key properties of 2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene has a molecular weight of 478.55 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene is sourced from PubChem (CID 139948720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).