6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene

C26H19F5 — CID 139847281

IUPAC6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
SMILESCCCCc1ccc(-c2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C26H19F5/c1-2-3-4-15-5-8-19(22(27)11-15)17-6-9-20(23(28)13-17)16-7-10-21-18(12-16)14-24(29)26(31)25(21)30/h5-14H,2-4H2,1H3
InChIKeyIFJIRLDDEYWGHP-UHFFFAOYSA-N
MW426.43 g/mol
LogP8.21
Rot. Bonds5

About 6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene

6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene (PubChem CID 139847281) has the molecular formula C26H19F5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
PubChem CID139847281
Molecular FormulaC26H19F5
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
SMILESCCCCc1ccc(-c2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C26H19F5/c1-2-3-4-15-5-8-19(22(27)11-15)17-6-9-20(23(28)13-17)16-7-10-21-18(12-16)14-24(29)26(31)25(21)30/h5-14H,2-4H2,1H3
InChIKeyIFJIRLDDEYWGHP-UHFFFAOYSA-N
XLogP8.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139846752
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-1,2,3-trifluoronaphthalene
CID 139846986
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887
6-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847159
1,2-difluoro-6-(2-fluoro-4-heptylphenyl)naphthalene
CID 139847108
2-(2,2-difluoroethenyl)-1,3-difluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]naphthalene
CID 139856184
1-fluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-2-(trifluoromethyl)naphthalene
CID 139856614
2,3-difluoro-6-(2-fluoro-4-hexylphenyl)naphthalene
CID 139847283
1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene
CID 139856344
6-[4-[(4-butyl-2,6-difluorophenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene;6-[4-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene;6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene;6-[4-[(4-ethyl-2,6-difluorophenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 160686905
6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde
CID 91201784
2-(2,2-difluoroethenyl)-1-fluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]naphthalene
CID 139855966

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene (CID 139847281) is 6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene is CCCCc1ccc(-c2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene?
The InChIKey is IFJIRLDDEYWGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5/c1-2-3-4-15-5-8-19(22(27)11-15)17-6-9-20(23(28)13-17)16-7-10-21-18(12-16)14-24(29)26(31)25(21)30/h5-14H,2-4H2,1H3.
What are the key properties of 6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene?
6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene has a molecular weight of 426.43 g/mol, XLogP of 8.21, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139847281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).