5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

C22H23F5O — CID 139849085

IUPAC5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCc1ccc(C2CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)cc1
InChIInChI=1S/C22H23F5O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-11-18-17(12-16)13-19(23)21(20(18)24)28-22(25,26)27/h6-9,13,16H,2-5,10-12H2,1H3
InChIKeyRPWWMKHBJVOIMU-UHFFFAOYSA-N
MW398.42 g/mol
LogP6.87
Rot. Bonds6

About 5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139849085) has the molecular formula C22H23F5O and a molecular weight of 398.42 g/mol. Its IUPAC name is 5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
PubChem CID139849085
Molecular FormulaC22H23F5O
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCc1ccc(C2CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)cc1
InChIInChI=1S/C22H23F5O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-11-18-17(12-16)13-19(23)21(20(18)24)28-22(25,26)27/h6-9,13,16H,2-5,10-12H2,1H3
InChIKeyRPWWMKHBJVOIMU-UHFFFAOYSA-N
XLogP6.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 56.87
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

6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139853689
5,7-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848586
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852214
5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848029
2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849351
5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139847938
6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139952155
7,8-difluoro-2-(4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848195
5,6,7-trifluoro-2-(2-fluoro-4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848991
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852272
5,7-difluoro-2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849221
2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848680

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (CID 139849085) is 5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is CCCCCc1ccc(C2CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)cc1.
What is the InChIKey of 5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is RPWWMKHBJVOIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-11-18-17(12-16)13-19(23)21(20(18)24)28-22(25,26)27/h6-9,13,16H,2-5,10-12H2,1H3.
What are the key properties of 5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 398.42 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139849085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).