1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene

C100H64F16 — CID 158177832

IUPAC1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
SMILESCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.Cc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.Cc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.Cc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/4C25H16F4/c4*1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)19-10-11-21(22(26)12-19)20-13-23(27)25(29)24(28)14-20/h4*2-14H,1H3
InChIKeyFYFFHWSLTDPEIQ-UHFFFAOYSA-N
MW1569.58 g/mol
LogP30.21
Rot. Bonds12

About 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene

1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene (PubChem CID 158177832) has the molecular formula C100H64F16 and a molecular weight of 1569.58 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
PubChem CID158177832
Molecular FormulaC100H64F16
Molecular Weight1569.58 g/mol
Exact Mass1568.48
IUPAC Name1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
SMILESCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.Cc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.Cc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.Cc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/4C25H16F4/c4*1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)19-10-11-21(22(26)12-19)20-13-23(27)25(29)24(28)14-20/h4*2-14H,1H3
InChIKeyFYFFHWSLTDPEIQ-UHFFFAOYSA-N
XLogP30.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001569.58
LogP ≤ 530.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 59814115
2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)benzene;methane
CID 161341950
1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
CID 130201925
1,3-difluoro-2-(fluoromethyl)-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 59557505
2-fluoro-1-(4-iodophenyl)-4-(4-methylphenyl)benzene
CID 130468833
2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile
CID 90211912
1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(trifluoromethyl)benzene;methane
CID 159994488
2,3-difluoro-1-[2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]phenyl]-4-methylbenzene
CID 58756075
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine
CID 71024195
1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]methoxy]-5-methylbenzene
CID 130203768
2-fluoro-1-(2-fluoro-4-methylphenyl)-4-methylbenzene;2-fluoro-1-methyl-4-(4-methylphenyl)benzene;2-fluoro-4-methyl-1-(4-methylphenyl)benzene
CID 144612336
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene (CID 158177832) is 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene is Cc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.Cc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.Cc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.Cc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene?
The InChIKey is FYFFHWSLTDPEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C25H16F4/c4*1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)19-10-11-21(22(26)12-19)20-13-23(27)25(29)24(28)14-20/h4*2-14H,1H3.
What are the key properties of 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene?
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene has a molecular weight of 1569.58 g/mol, XLogP of 30.21, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene is sourced from PubChem (CID 158177832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).