1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene

C24H15F7 — CID 89134900

IUPAC1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCc1ccc(CCc2ccc(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C24H15F7/c1-14-2-5-16(20(25)10-14)6-3-15-4-7-18(21(26)11-15)17-12-22(27)19(23(28)13-17)8-9-24(29,30)31/h2,4-5,7,10-13H,3,6H2,1H3
InChIKeyYBSPFWJPOFUWSI-UHFFFAOYSA-N
MW436.37 g/mol
LogP6.92
Rot. Bonds4

About 1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene

1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 89134900) has the molecular formula C24H15F7 and a molecular weight of 436.37 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
PubChem CID89134900
Molecular FormulaC24H15F7
Molecular Weight436.37 g/mol
Exact Mass436.11
IUPAC Name1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCc1ccc(CCc2ccc(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C24H15F7/c1-14-2-5-16(20(25)10-14)6-3-15-4-7-18(21(26)11-15)17-12-22(27)19(23(28)13-17)8-9-24(29,30)31/h2,4-5,7,10-13H,3,6H2,1H3
InChIKeyYBSPFWJPOFUWSI-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 56.92
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

2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 59247441
1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247240
2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene
CID 59247102
1,2,3-trifluoro-5-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]benzene
CID 18513410
6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468370
5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247255
5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247475
2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene
CID 163576043
1,2-dichloro-4-[2-(2-fluoro-4-methylphenyl)ethyl]benzene
CID 164873635
1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 155148619
2-fluoro-1-[4-(fluoromethyl)phenyl]-4-methylbenzene
CID 59215467
2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
CID 59246893

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 89134900) is 1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene is Cc1ccc(CCc2ccc(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The InChIKey is YBSPFWJPOFUWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F7/c1-14-2-5-16(20(25)10-14)6-3-15-4-7-18(21(26)11-15)17-12-22(27)19(23(28)13-17)8-9-24(29,30)31/h2,4-5,7,10-13H,3,6H2,1H3.
What are the key properties of 1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 436.37 g/mol, XLogP of 6.92, 4 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-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 89134900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).