1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane

C21H16F2 — CID 164526566

IUPAC1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane
SMILESC.Fc1cccc(F)c1C#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H12F2.CH4/c21-19-7-4-8-20(22)18(19)14-11-15-9-12-17(13-10-15)16-5-2-1-3-6-16;/h1-10,12-13H;1H4
InChIKeyZGBJWHBASPCDOE-UHFFFAOYSA-N
MW306.35 g/mol
LogP5.67
Rot. Bonds1

About 1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane

1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane (PubChem CID 164526566) has the molecular formula C21H16F2 and a molecular weight of 306.35 g/mol. Its IUPAC name is 1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane.

Molecular Properties

Compound Name1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane
PubChem CID164526566
Molecular FormulaC21H16F2
Molecular Weight306.35 g/mol
Exact Mass306.12
IUPAC Name1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane
SMILESC.Fc1cccc(F)c1C#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H12F2.CH4/c21-19-7-4-8-20(22)18(19)14-11-15-9-12-17(13-10-15)16-5-2-1-3-6-16;/h1-10,12-13H;1H4
InChIKeyZGBJWHBASPCDOE-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.35
LogP ≤ 55.67
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

1,3,5-trifluoro-2-[2-(4-phenylphenyl)ethynyl]benzene
CID 126725710
[3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate
CID 177335881
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
4-[2-(2,6-difluorophenyl)ethynyl]-N,N-dimethylaniline
CID 118387940
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
3-fluoro-2-(2-phenylethynyl)benzonitrile
CID 102259409
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008
1,3,5-trifluoro-2,4,6-tris(2-phenylethynyl)benzene
CID 71374842
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene
CID 102591914
1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene
CID 102334519
1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene
CID 143505044

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane?
The IUPAC name of 1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane (CID 164526566) is 1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane.
What is the SMILES notation for 1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane?
The canonical SMILES for 1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane is C.Fc1cccc(F)c1C#Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane?
The InChIKey is ZGBJWHBASPCDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2.CH4/c21-19-7-4-8-20(22)18(19)14-11-15-9-12-17(13-10-15)16-5-2-1-3-6-16;/h1-10,12-13H;1H4.
What are the key properties of 1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane?
1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane has a molecular weight of 306.35 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[2-(4-phenylphenyl)ethynyl]benzene;methane is sourced from PubChem (CID 164526566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).