4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile

C25H19F2N — CID 171752218

IUPAC4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
SMILESCCCCc1ccc(-c2ccc(C#Cc3ccc(C#N)cc3)c(F)c2)c(F)c1
InChIInChI=1S/C25H19F2N/c1-2-3-4-19-10-14-23(25(27)15-19)22-13-12-21(24(26)16-22)11-9-18-5-7-20(17-28)8-6-18/h5-8,10,12-16H,2-4H2,1H3
InChIKeySCJQPUGKXRKERU-UHFFFAOYSA-N
MW371.43 g/mol
LogP6.25
Rot. Bonds4

About 4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile

4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile (PubChem CID 171752218) has the molecular formula C25H19F2N and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
PubChem CID171752218
Molecular FormulaC25H19F2N
Molecular Weight371.43 g/mol
Exact Mass371.15
IUPAC Name4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
SMILESCCCCc1ccc(-c2ccc(C#Cc3ccc(C#N)cc3)c(F)c2)c(F)c1
InChIInChI=1S/C25H19F2N/c1-2-3-4-19-10-14-23(25(27)15-19)22-13-12-21(24(26)16-22)11-9-18-5-7-20(17-28)8-6-18/h5-8,10,12-16H,2-4H2,1H3
InChIKeySCJQPUGKXRKERU-UHFFFAOYSA-N
XLogP6.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.43
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile
CID 175386316
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene
CID 134415370
2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene
CID 142320877
1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene
CID 134371370
2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene
CID 139846966

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile (CID 171752218) is 4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile is CCCCc1ccc(-c2ccc(C#Cc3ccc(C#N)cc3)c(F)c2)c(F)c1.
What is the InChIKey of 4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile?
The InChIKey is SCJQPUGKXRKERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N/c1-2-3-4-19-10-14-23(25(27)15-19)22-13-12-21(24(26)16-22)11-9-18-5-7-20(17-28)8-6-18/h5-8,10,12-16H,2-4H2,1H3.
What are the key properties of 4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile?
4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile has a molecular weight of 371.43 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile is sourced from PubChem (CID 171752218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).