1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane

C27H27F3 — CID 142320887

IUPAC1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane
SMILESCC.CCCCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)c(C)c1
InChIInChI=1S/C25H21F3.C2H6/c1-3-4-5-18-6-7-19(17(2)14-18)8-9-20-10-11-21(15-24(20)27)22-12-13-23(26)25(28)16-22;1-2/h6-7,10-16H,3-5H2,1-2H3;1-2H3
InChIKeyMKHSLDMRYPAZBG-UHFFFAOYSA-N
MW408.51 g/mol
LogP7.85
Rot. Bonds4

About 1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane

1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane (PubChem CID 142320887) has the molecular formula C27H27F3 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane.

Molecular Properties

Compound Name1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane
PubChem CID142320887
Molecular FormulaC27H27F3
Molecular Weight408.51 g/mol
Exact Mass408.21
IUPAC Name1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane
SMILESCC.CCCCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)c(C)c1
InChIInChI=1S/C25H21F3.C2H6/c1-3-4-5-18-6-7-19(17(2)14-18)8-9-20-10-11-21(15-24(20)27)22-12-13-23(26)25(28)16-22;1-2/h6-7,10-16H,3-5H2,1-2H3;1-2H3
InChIKeyMKHSLDMRYPAZBG-UHFFFAOYSA-N
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene
CID 134415370
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene
CID 134371219
1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane
CID 160899368
2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene
CID 142320877
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
CID 144975667
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 144975580
4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
CID 171752218
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene
CID 171752392

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane?
The IUPAC name of 1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane (CID 142320887) is 1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane.
What is the SMILES notation for 1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane?
The canonical SMILES for 1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane is CC.CCCCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)c(C)c1.
What is the InChIKey of 1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane?
The InChIKey is MKHSLDMRYPAZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3.C2H6/c1-3-4-5-18-6-7-19(17(2)14-18)8-9-20-10-11-21(15-24(20)27)22-12-13-23(26)25(28)16-22;1-2/h6-7,10-16H,3-5H2,1-2H3;1-2H3.
What are the key properties of 1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane?
1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane has a molecular weight of 408.51 g/mol, XLogP of 7.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane is sourced from PubChem (CID 142320887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).