4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile

C22H25BrFNO — CID 118260666

IUPAC4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCBr)cc2)cc1F
InChIInChI=1S/C22H25BrFNO/c23-14-6-4-2-1-3-5-7-15-26-21-12-10-18(11-13-21)19-8-9-20(17-25)22(24)16-19/h8-13,16H,1-7,14-15H2
InChIKeyILAZTCFLFWEMKL-UHFFFAOYSA-N
MW418.35 g/mol
LogP6.87
Rot. Bonds11

About 4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile

4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile (PubChem CID 118260666) has the molecular formula C22H25BrFNO and a molecular weight of 418.35 g/mol. Its IUPAC name is 4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile
PubChem CID118260666
Molecular FormulaC22H25BrFNO
Molecular Weight418.35 g/mol
Exact Mass417.11
IUPAC Name4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCBr)cc2)cc1F
InChIInChI=1S/C22H25BrFNO/c23-14-6-4-2-1-3-5-7-15-26-21-12-10-18(11-13-21)19-8-9-20(17-25)22(24)16-19/h8-13,16H,1-7,14-15H2
InChIKeyILAZTCFLFWEMKL-UHFFFAOYSA-N
XLogP6.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
2-fluoro-4-(4-methoxybutoxy)benzonitrile
CID 115777010
4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
CID 168820275
2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile
CID 101497715
1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 102036463
2-fluoro-4-(3-hydroxypropoxy)benzonitrile
CID 78961235
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 118245666
2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile
CID 23173787
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile
CID 12040615

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile (CID 118260666) is 4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2ccc(OCCCCCCCCCBr)cc2)cc1F.
What is the InChIKey of 4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile?
The InChIKey is ILAZTCFLFWEMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFNO/c23-14-6-4-2-1-3-5-7-15-26-21-12-10-18(11-13-21)19-8-9-20(17-25)22(24)16-19/h8-13,16H,1-7,14-15H2.
What are the key properties of 4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile?
4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile has a molecular weight of 418.35 g/mol, XLogP of 6.87, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 118260666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).