2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene

C26H21F7 — CID 139853695

IUPAC2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1ccc(C2CCc3c(F)c(-c4cc(F)c(F)c(F)c4)c(F)c(F)c3C2)c(F)c1
InChIInChI=1S/C26H21F7/c1-2-3-4-13-5-7-16(19(27)9-13)14-6-8-17-18(10-14)24(31)26(33)22(23(17)30)15-11-20(28)25(32)21(29)12-15/h5,7,9,11-12,14H,2-4,6,8,10H2,1H3
InChIKeyHJVRLMUNIBOMHW-UHFFFAOYSA-N
MW466.44 g/mol
LogP7.94
Rot. Bonds5

About 2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene

2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853695) has the molecular formula C26H21F7 and a molecular weight of 466.44 g/mol. Its IUPAC name is 2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID139853695
Molecular FormulaC26H21F7
Molecular Weight466.44 g/mol
Exact Mass466.15
IUPAC Name2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1ccc(C2CCc3c(F)c(-c4cc(F)c(F)c(F)c4)c(F)c(F)c3C2)c(F)c1
InChIInChI=1S/C26H21F7/c1-2-3-4-13-5-7-16(19(27)9-13)14-6-8-17-18(10-14)24(31)26(33)22(23(17)30)15-11-20(28)25(32)21(29)12-15/h5,7,9,11-12,14H,2-4,6,8,10H2,1H3
InChIKeyHJVRLMUNIBOMHW-UHFFFAOYSA-N
XLogP7.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-butyl-2,6-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853416
2-(4-butyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852198
5,6,7-trifluoro-2-(2-fluoro-4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848991
2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852049
6-(3,4-difluorophenyl)-5,7-difluoro-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852100
2-(4-butyl-2-fluorophenyl)-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139848519
6-(2,3-difluorophenyl)-5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852820
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852214
2-(4-ethyl-2,6-difluorophenyl)-5,7,8-trifluoro-6-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852466
2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853393
5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848029
2-(4-but-3-enyl-2-fluorophenyl)-6-butyl-1,2,3,4-tetrahydronaphthalene
CID 139848528

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (CID 139853695) is 2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is CCCCc1ccc(C2CCc3c(F)c(-c4cc(F)c(F)c(F)c4)c(F)c(F)c3C2)c(F)c1.
What is the InChIKey of 2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is HJVRLMUNIBOMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7/c1-2-3-4-13-5-7-16(19(27)9-13)14-6-8-17-18(10-14)24(31)26(33)22(23(17)30)15-11-20(28)25(32)21(29)12-15/h5,7,9,11-12,14H,2-4,6,8,10H2,1H3.
What are the key properties of 2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 466.44 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).