5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

C20H18F6O — CID 139848524

IUPAC5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCc1ccc(CCC2CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)c(F)c1
InChIInChI=1S/C20H18F6O/c1-11-2-5-13(16(21)8-11)6-3-12-4-7-15-14(9-12)10-17(22)19(18(15)23)27-20(24,25)26/h2,5,8,10,12H,3-4,6-7,9H2,1H3
InChIKeyFPAUAEYOEHGRLM-UHFFFAOYSA-N
MW388.35 g/mol
LogP6.05
Rot. Bonds4

About 5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139848524) has the molecular formula C20H18F6O and a molecular weight of 388.35 g/mol. Its IUPAC name is 5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
PubChem CID139848524
Molecular FormulaC20H18F6O
Molecular Weight388.35 g/mol
Exact Mass388.13
IUPAC Name5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCc1ccc(CCC2CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)c(F)c1
InChIInChI=1S/C20H18F6O/c1-11-2-5-13(16(21)8-11)6-3-12-4-7-15-14(9-12)10-17(22)19(18(15)23)27-20(24,25)26/h2,5,8,10,12H,3-4,6-7,9H2,1H3
InChIKeyFPAUAEYOEHGRLM-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5,6-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139849607
5,7-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848586
2-[2-(4-butyl-2-fluorophenyl)ethyl]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139852941
2-[2-(2,3-difluoro-4-propylphenyl)ethyl]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139853514
6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139853689
2-[2-(4-ethyl-2-fluorophenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848502
5,7-difluoro-2-propyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852312
2-[2-(4-butyl-2-fluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139852777
2-[2-(4-ethylphenyl)ethyl]-5,7-difluoro-6-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139853625
5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849085
2-[2-(4-butyl-2,3-difluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139853060
5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139847938

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (CID 139848524) is 5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is Cc1ccc(CCC2CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)c(F)c1.
What is the InChIKey of 5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is FPAUAEYOEHGRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O/c1-11-2-5-13(16(21)8-11)6-3-12-4-7-15-14(9-12)10-17(22)19(18(15)23)27-20(24,25)26/h2,5,8,10,12H,3-4,6-7,9H2,1H3.
What are the key properties of 5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 388.35 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139848524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).