1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene

C26H20F6 — CID 144975667

IUPAC1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H20F6/c1-2-3-4-5-17-6-9-19(10-7-17)21-13-12-20(22(27)16-21)11-8-18-14-23(28)25(24(29)15-18)26(30,31)32/h6-7,9-10,12-16H,2-5H2,1H3
InChIKeyPCRAOXIJJXGSOK-UHFFFAOYSA-N
MW446.43 g/mol
LogP7.92
Rot. Bonds5

About 1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene

1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene (PubChem CID 144975667) has the molecular formula C26H20F6 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
PubChem CID144975667
Molecular FormulaC26H20F6
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H20F6/c1-2-3-4-5-17-6-9-19(10-7-17)21-13-12-20(22(27)16-21)11-8-18-14-23(28)25(24(29)15-18)26(30,31)32/h6-7,9-10,12-16H,2-5H2,1H3
InChIKeyPCRAOXIJJXGSOK-UHFFFAOYSA-N
XLogP7.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 57.92
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-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 129036736
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 144975580
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139847308
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851403
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene
CID 139851602
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(2-fluoro-4-pentylphenyl)ethynyl]benzene
CID 129036603
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine
CID 144975699
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene (CID 144975667) is 1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene is CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene?
The InChIKey is PCRAOXIJJXGSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6/c1-2-3-4-5-17-6-9-19(10-7-17)21-13-12-20(22(27)16-21)11-8-18-14-23(28)25(24(29)15-18)26(30,31)32/h6-7,9-10,12-16H,2-5H2,1H3.
What are the key properties of 1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene?
1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene has a molecular weight of 446.43 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 144975667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).