3-fluoro-4-(5-oxohexoxy)benzonitrile

C13H14FNO2 — CID 104891719

IUPAC3-fluoro-4-(5-oxohexoxy)benzonitrile
SMILESCC(=O)CCCCOc1ccc(C#N)cc1F
InChIInChI=1S/C13H14FNO2/c1-10(16)4-2-3-7-17-13-6-5-11(9-15)8-12(13)14/h5-6,8H,2-4,7H2,1H3
InChIKeyAMRKEXDGALGFHC-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.84
Rot. Bonds6

About 3-fluoro-4-(5-oxohexoxy)benzonitrile

3-fluoro-4-(5-oxohexoxy)benzonitrile (PubChem CID 104891719) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-4-(5-oxohexoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(5-oxohexoxy)benzonitrile
PubChem CID104891719
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-fluoro-4-(5-oxohexoxy)benzonitrile
SMILESCC(=O)CCCCOc1ccc(C#N)cc1F
InChIInChI=1S/C13H14FNO2/c1-10(16)4-2-3-7-17-13-6-5-11(9-15)8-12(13)14/h5-6,8H,2-4,7H2,1H3
InChIKeyAMRKEXDGALGFHC-UHFFFAOYSA-N
XLogP2.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide
CID 107670437
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 107666528
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-(5-oxohexoxy)benzonitrile
CID 62030651
3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
CID 103793496
3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile
CID 107666584
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile
CID 107666517

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-oxohexoxy)benzonitrile?
The IUPAC name of 3-fluoro-4-(5-oxohexoxy)benzonitrile (CID 104891719) is 3-fluoro-4-(5-oxohexoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(5-oxohexoxy)benzonitrile?
The canonical SMILES for 3-fluoro-4-(5-oxohexoxy)benzonitrile is CC(=O)CCCCOc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(5-oxohexoxy)benzonitrile?
The InChIKey is AMRKEXDGALGFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-10(16)4-2-3-7-17-13-6-5-11(9-15)8-12(13)14/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 3-fluoro-4-(5-oxohexoxy)benzonitrile?
3-fluoro-4-(5-oxohexoxy)benzonitrile has a molecular weight of 235.26 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-oxohexoxy)benzonitrile is sourced from PubChem (CID 104891719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).