1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene

C33H16F8 — CID 134377894

IUPAC1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene
SMILESCc1cc(-c2ccc(-c3ccccc3F)cc2F)cc(F)c1C#Cc1cc(F)c(-c2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C33H16F8/c1-17-10-20(24-9-7-19(13-27(24)36)23-4-2-3-5-25(23)34)14-26(35)22(17)8-6-18-11-28(37)32(29(38)12-18)21-15-30(39)33(41)31(40)16-21/h2-5,7,9-16H,1H3
InChIKeyBFJTYSCGJSDYDK-UHFFFAOYSA-N
MW564.48 g/mol
LogP9.51
Rot. Bonds3

About 1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene

1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene (PubChem CID 134377894) has the molecular formula C33H16F8 and a molecular weight of 564.48 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene
PubChem CID134377894
Molecular FormulaC33H16F8
Molecular Weight564.48 g/mol
Exact Mass564.11
IUPAC Name1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene
SMILESCc1cc(-c2ccc(-c3ccccc3F)cc2F)cc(F)c1C#Cc1cc(F)c(-c2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C33H16F8/c1-17-10-20(24-9-7-19(13-27(24)36)23-4-2-3-5-25(23)34)14-26(35)22(17)8-6-18-11-28(37)32(29(38)12-18)21-15-30(39)33(41)31(40)16-21/h2-5,7,9-16H,1H3
InChIKeyBFJTYSCGJSDYDK-UHFFFAOYSA-N
XLogP9.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene
CID 134376185
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
CID 134375965
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene
CID 134371362
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
2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 162612873
4-[4-(2-fluorophenyl)-2-methylphenyl]benzonitrile
CID 118264823
1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene
CID 22886253
1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
CID 134378005
6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene
CID 139846854
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 158177832
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 59814115
2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 134376199

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene (CID 134377894) is 1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene is Cc1cc(-c2ccc(-c3ccccc3F)cc2F)cc(F)c1C#Cc1cc(F)c(-c2cc(F)c(F)c(F)c2)c(F)c1.
What is the InChIKey of 1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene?
The InChIKey is BFJTYSCGJSDYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16F8/c1-17-10-20(24-9-7-19(13-27(24)36)23-4-2-3-5-25(23)34)14-26(35)22(17)8-6-18-11-28(37)32(29(38)12-18)21-15-30(39)33(41)31(40)16-21/h2-5,7,9-16H,1H3.
What are the key properties of 1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene?
1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene has a molecular weight of 564.48 g/mol, XLogP of 9.51, 3 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-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 134377894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).