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

C27H18F4 — CID 69096700

IUPAC1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene
SMILESC=CCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C27H18F4/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(28)14-21)22-15-25(29)27(31)26(30)16-22/h2,4-16H,1,3H2
InChIKeyALCDBKFVCCWKJX-UHFFFAOYSA-N
MW418.43 g/mol
LogP7.97
Rot. Bonds5

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

1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene (PubChem CID 69096700) has the molecular formula C27H18F4 and a molecular weight of 418.43 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene
PubChem CID69096700
Molecular FormulaC27H18F4
Molecular Weight418.43 g/mol
Exact Mass418.13
IUPAC Name1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene
SMILESC=CCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C27H18F4/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(28)14-21)22-15-25(29)27(31)26(30)16-22/h2,4-16H,1,3H2
InChIKeyALCDBKFVCCWKJX-UHFFFAOYSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene
CID 122659421
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729
ethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 144658313
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
3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid
CID 67697446
5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 59207606
5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123182329
bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate
CID 174815878
2,3-difluoro-1-[3-fluoro-4-(4-prop-2-enylphenyl)phenyl]-4-heptoxybenzene
CID 20621635
4-(4-but-2-enylphenyl)-2-fluoro-1-(4-methylphenyl)benzene
CID 59307258
2-fluoro-4-[2-(4-prop-2-enylphenyl)ethyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 70178857

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene (CID 69096700) is 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene is C=CCc1ccc(-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-prop-2-enylphenyl)phenyl]phenyl]benzene?
The InChIKey is ALCDBKFVCCWKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(28)14-21)22-15-25(29)27(31)26(30)16-22/h2,4-16H,1,3H2.
What are the key properties of 1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene?
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene has a molecular weight of 418.43 g/mol, XLogP of 7.97, 5 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-prop-2-enylphenyl)phenyl]phenyl]benzene is sourced from PubChem (CID 69096700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).