4-(9-bromononoxy)-3-fluorobenzonitrile

C16H21BrFNO — CID 107670352

IUPAC4-(9-bromononoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCCCCCCCCCBr)c(F)c1
InChIInChI=1S/C16H21BrFNO/c17-10-6-4-2-1-3-5-7-11-20-16-9-8-14(13-19)12-15(16)18/h8-9,12H,1-7,10-11H2
InChIKeyWJAIMLBYPBZMED-UHFFFAOYSA-N
MW342.25 g/mol
LogP5.20
Rot. Bonds10

About 4-(9-bromononoxy)-3-fluorobenzonitrile

4-(9-bromononoxy)-3-fluorobenzonitrile (PubChem CID 107670352) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is 4-(9-bromononoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(9-bromononoxy)-3-fluorobenzonitrile
PubChem CID107670352
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name4-(9-bromononoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCCCCCCCCCBr)c(F)c1
InChIInChI=1S/C16H21BrFNO/c17-10-6-4-2-1-3-5-7-11-20-16-9-8-14(13-19)12-15(16)18/h8-9,12H,1-7,10-11H2
InChIKeyWJAIMLBYPBZMED-UHFFFAOYSA-N
XLogP5.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.25
LogP ≤ 55.20
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

3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
CID 67135650
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile
CID 107667022
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 62348292
4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile
CID 107667700

Frequently Asked Questions

What is the IUPAC name of 4-(9-bromononoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(9-bromononoxy)-3-fluorobenzonitrile (CID 107670352) is 4-(9-bromononoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(9-bromononoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(9-bromononoxy)-3-fluorobenzonitrile is N#Cc1ccc(OCCCCCCCCCBr)c(F)c1.
What is the InChIKey of 4-(9-bromononoxy)-3-fluorobenzonitrile?
The InChIKey is WJAIMLBYPBZMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c17-10-6-4-2-1-3-5-7-11-20-16-9-8-14(13-19)12-15(16)18/h8-9,12H,1-7,10-11H2.
What are the key properties of 4-(9-bromononoxy)-3-fluorobenzonitrile?
4-(9-bromononoxy)-3-fluorobenzonitrile has a molecular weight of 342.25 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-bromononoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 107670352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).