1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene

C20H11F3 — CID 126725710

IUPAC1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene
SMILESFc1cc(F)c(C#Cc2ccc(-c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C20H11F3/c21-17-12-19(22)18(20(23)13-17)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-7,9-10,12-13H
InChIKeyRRJHQJFACJPDTH-UHFFFAOYSA-N
MW308.30 g/mol
LogP5.17
Rot. Bonds1

About 1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene

1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene (PubChem CID 126725710) has the molecular formula C20H11F3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene
PubChem CID126725710
Molecular FormulaC20H11F3
Molecular Weight308.30 g/mol
Exact Mass308.08
IUPAC Name1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene
SMILESFc1cc(F)c(C#Cc2ccc(-c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C20H11F3/c21-17-12-19(22)18(20(23)13-17)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-7,9-10,12-13H
InChIKeyRRJHQJFACJPDTH-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.30
LogP ≤ 55.17
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

1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane
CID 164526566
[3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate
CID 177335881
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline
CID 60800655
2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858937
[3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate
CID 163272892
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008
4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile
CID 59698409
1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene
CID 143505044

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene?
The IUPAC name of 1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene (CID 126725710) is 1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene?
The canonical SMILES for 1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene is Fc1cc(F)c(C#Cc2ccc(-c3ccccc3)cc2)c(F)c1.
What is the InChIKey of 1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene?
The InChIKey is RRJHQJFACJPDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3/c21-17-12-19(22)18(20(23)13-17)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-7,9-10,12-13H.
What are the key properties of 1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene?
1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene has a molecular weight of 308.30 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene is sourced from PubChem (CID 126725710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).