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

C27H23F7 — CID 139853393

IUPAC2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCc1cc(F)c(C2CCc3c(cc(F)c(-c4cc(F)c(F)c(F)c4)c3F)C2)c(F)c1
InChIInChI=1S/C27H23F7/c1-2-3-4-5-14-8-19(28)24(20(29)9-14)15-6-7-18-16(10-15)11-21(30)25(26(18)33)17-12-22(31)27(34)23(32)13-17/h8-9,11-13,15H,2-7,10H2,1H3
InChIKeyJMQRCZSRIVPRHI-UHFFFAOYSA-N
MW480.47 g/mol
LogP8.33
Rot. Bonds6

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

2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853393) has the molecular formula C27H23F7 and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID139853393
Molecular FormulaC27H23F7
Molecular Weight480.47 g/mol
Exact Mass480.17
IUPAC Name2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCc1cc(F)c(C2CCc3c(cc(F)c(-c4cc(F)c(F)c(F)c4)c3F)C2)c(F)c1
InChIInChI=1S/C27H23F7/c1-2-3-4-5-14-8-19(28)24(20(29)9-14)15-6-7-18-16(10-15)11-21(30)25(26(18)33)17-12-22(31)27(34)23(32)13-17/h8-9,11-13,15H,2-7,10H2,1H3
InChIKeyJMQRCZSRIVPRHI-UHFFFAOYSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139847987
6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849819
2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139848164
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852214
6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
5,6,7-trifluoro-2-(2-fluoro-4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848991
2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849351
6-(3,4-difluorophenyl)-5,7-difluoro-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852100
6-(2,3-difluorophenyl)-5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852820
2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849618
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 2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (CID 139853393) is 2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is CCCCCc1cc(F)c(C2CCc3c(cc(F)c(-c4cc(F)c(F)c(F)c4)c3F)C2)c(F)c1.
What is the InChIKey of 2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JMQRCZSRIVPRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F7/c1-2-3-4-5-14-8-19(28)24(20(29)9-14)15-6-7-18-16(10-15)11-21(30)25(26(18)33)17-12-22(31)27(34)23(32)13-17/h8-9,11-13,15H,2-7,10H2,1H3.
What are the key properties of 2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 480.47 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).