1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene

C29H20F8 — CID 118593552

IUPAC1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
SMILESCCCCCc1cc(F)c(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)c(F)c2)c(F)c1
InChIInChI=1S/C29H20F8/c1-2-3-4-5-15-10-22(31)26(23(32)11-15)16-6-7-19(21(30)12-16)20-9-8-18(27(35)28(20)36)17-13-24(33)29(37)25(34)14-17/h6-14H,2-5H2,1H3
InChIKeyPHWMEKTUNFIXDV-UHFFFAOYSA-N
MW520.46 g/mol
LogP9.53
Rot. Bonds7

About 1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene

1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene (PubChem CID 118593552) has the molecular formula C29H20F8 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
PubChem CID118593552
Molecular FormulaC29H20F8
Molecular Weight520.46 g/mol
Exact Mass520.14
IUPAC Name1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
SMILESCCCCCc1cc(F)c(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)c(F)c2)c(F)c1
InChIInChI=1S/C29H20F8/c1-2-3-4-5-15-10-22(31)26(23(32)11-15)16-6-7-19(21(30)12-16)20-9-8-18(27(35)28(20)36)17-13-24(33)29(37)25(34)14-17/h6-14H,2-5H2,1H3
InChIKeyPHWMEKTUNFIXDV-UHFFFAOYSA-N
XLogP9.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 59.53
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

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
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139847069
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-2,3-difluoronaphthalene
CID 139846711
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329443
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329078
2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858881
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine
CID 118593450
1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene
CID 130191414
2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene
CID 139855817
1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene
CID 101217410

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene (CID 118593552) is 1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene is CCCCCc1cc(F)c(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)c(F)c2)c(F)c1.
What is the InChIKey of 1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The InChIKey is PHWMEKTUNFIXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F8/c1-2-3-4-5-15-10-22(31)26(23(32)11-15)16-6-7-19(21(30)12-16)20-9-8-18(27(35)28(20)36)17-13-24(33)29(37)25(34)14-17/h6-14H,2-5H2,1H3.
What are the key properties of 1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene has a molecular weight of 520.46 g/mol, XLogP of 9.53, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 118593552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).