5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

C23H25F5O — CID 139848029

IUPAC5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCc1ccc(C2CCc3c(ccc(OC(F)(F)F)c3F)C2)c(F)c1
InChIInChI=1S/C23H25F5O/c1-2-3-4-5-6-15-7-10-18(20(24)13-15)16-8-11-19-17(14-16)9-12-21(22(19)25)29-23(26,27)28/h7,9-10,12-13,16H,2-6,8,11,14H2,1H3
InChIKeyDZTHQMAHLBYKIG-UHFFFAOYSA-N
MW412.44 g/mol
LogP7.26
Rot. Bonds7

About 5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139848029) has the molecular formula C23H25F5O and a molecular weight of 412.44 g/mol. Its IUPAC name is 5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
PubChem CID139848029
Molecular FormulaC23H25F5O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCc1ccc(C2CCc3c(ccc(OC(F)(F)F)c3F)C2)c(F)c1
InChIInChI=1S/C23H25F5O/c1-2-3-4-5-6-15-7-10-18(20(24)13-15)16-8-11-19-17(14-16)9-12-21(22(19)25)29-23(26,27)28/h7,9-10,12-13,16H,2-6,8,11,14H2,1H3
InChIKeyDZTHQMAHLBYKIG-UHFFFAOYSA-N
XLogP7.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 57.26
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-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849351
6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
CID 139849545
2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848680
5,6,7-trifluoro-2-(2-fluoro-4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848991
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852214
2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848035
2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853489
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848787
2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene
CID 139849579
6-(2,3-difluorophenyl)-5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852820
5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849085
2-(4-butyl-2-fluorophenyl)-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139848519

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (CID 139848029) is 5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is CCCCCCc1ccc(C2CCc3c(ccc(OC(F)(F)F)c3F)C2)c(F)c1.
What is the InChIKey of 5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is DZTHQMAHLBYKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5O/c1-2-3-4-5-6-15-7-10-18(20(24)13-15)16-8-11-19-17(14-16)9-12-21(22(19)25)29-23(26,27)28/h7,9-10,12-13,16H,2-6,8,11,14H2,1H3.
What are the key properties of 5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 412.44 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139848029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).