1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene

C26H23F3 — CID 134415370

IUPAC1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)c(F)c2)c(C)c1
InChIInChI=1S/C26H23F3/c1-3-4-5-6-19-7-10-21(18(2)15-19)11-8-20-9-13-23(25(28)16-20)22-12-14-24(27)26(29)17-22/h7,9-10,12-17H,3-6H2,1-2H3
InChIKeyCPCBBSAAPFUVIQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP7.21
Rot. Bonds5

About 1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene

1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene (PubChem CID 134415370) has the molecular formula C26H23F3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene
PubChem CID134415370
Molecular FormulaC26H23F3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)c(F)c2)c(C)c1
InChIInChI=1S/C26H23F3/c1-3-4-5-6-19-7-10-21(18(2)15-19)11-8-20-9-13-23(25(28)16-20)22-12-14-24(27)26(29)17-22/h7,9-10,12-17H,3-6H2,1-2H3
InChIKeyCPCBBSAAPFUVIQ-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene
CID 142320877
2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane
CID 142320887
1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene
CID 134371370
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
CID 134371361
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887
4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
CID 171752218
4-[2-(4-fluorophenyl)ethynyl]-2-methyl-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 100957955
2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139859423
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957948
2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene
CID 139846966

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene?
The IUPAC name of 1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene (CID 134415370) is 1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene is CCCCCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)c(F)c2)c(C)c1.
What is the InChIKey of 1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene?
The InChIKey is CPCBBSAAPFUVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3/c1-3-4-5-6-19-7-10-21(18(2)15-19)11-8-20-9-13-23(25(28)16-20)22-12-14-24(27)26(29)17-22/h7,9-10,12-17H,3-6H2,1-2H3.
What are the key properties of 1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene?
1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene has a molecular weight of 392.46 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene is sourced from PubChem (CID 134415370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).