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

C26H20F8 — CID 139852198

IUPAC2-(4-butyl-2,3-difluorophenyl)-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)c1F
InChIInChI=1S/C26H20F8/c1-2-3-4-12-5-7-15(23(31)21(12)29)13-6-8-16-17(9-13)24(32)26(34)20(22(16)30)14-10-18(27)25(33)19(28)11-14/h5,7,10-11,13H,2-4,6,8-9H2,1H3
InChIKeyZXCPBDZAYGMZDG-UHFFFAOYSA-N
MW484.43 g/mol
LogP8.08
Rot. Bonds5

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

2-(4-butyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852198) has the molecular formula C26H20F8 and a molecular weight of 484.43 g/mol. Its IUPAC name is 2-(4-butyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(4-butyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID139852198
Molecular FormulaC26H20F8
Molecular Weight484.43 g/mol
Exact Mass484.14
IUPAC Name2-(4-butyl-2,3-difluorophenyl)-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)c1F
InChIInChI=1S/C26H20F8/c1-2-3-4-12-5-7-15(23(31)21(12)29)13-6-8-16-17(9-13)24(32)26(34)20(22(16)30)14-10-18(27)25(33)19(28)11-14/h5,7,10-11,13H,2-4,6,8-9H2,1H3
InChIKeyZXCPBDZAYGMZDG-UHFFFAOYSA-N
XLogP8.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 58.08
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-fluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853695
2-(4-butyl-2,6-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853416
2-(4-ethyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139853026
2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852453
4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile
CID 139852200
1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 70820686
1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene
CID 58140601
2-[2-(4-butyl-2,3-difluorophenyl)ethyl]-6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139852703
2-(4-ethyl-2,6-difluorophenyl)-5,7,8-trifluoro-6-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852466
2-(4-ethyl-2-fluorophenyl)-5,7,8-trifluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852049
2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853393
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(4-butyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (CID 139852198) is 2-(4-butyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(4-butyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(4-butyl-2,3-difluorophenyl)-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)c1F.
What is the InChIKey of 2-(4-butyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ZXCPBDZAYGMZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F8/c1-2-3-4-12-5-7-15(23(31)21(12)29)13-6-8-16-17(9-13)24(32)26(34)20(22(16)30)14-10-18(27)25(33)19(28)11-14/h5,7,10-11,13H,2-4,6,8-9H2,1H3.
What are the key properties of 2-(4-butyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
2-(4-butyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 484.43 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).