6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile

C15H18FNO2 — CID 106832439

IUPAC6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc(C=O)cc1F
InChIInChI=1S/C15H18FNO2/c1-15(2,11-17)7-3-4-8-19-14-6-5-12(10-18)9-13(14)16/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyALHFTGZBGHDFIZ-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.74
Rot. Bonds7

About 6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile

6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile (PubChem CID 106832439) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile
PubChem CID106832439
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc(C=O)cc1F
InChIInChI=1S/C15H18FNO2/c1-15(2,11-17)7-3-4-8-19-14-6-5-12(10-18)9-13(14)16/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyALHFTGZBGHDFIZ-UHFFFAOYSA-N
XLogP3.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647
6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708892
6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106712998
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
3-fluoro-4-(4-hydroxybutoxy)benzaldehyde
CID 107689660
3-fluoro-4-(3-fluoropropoxy)benzaldehyde
CID 103850099
6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile
CID 106710634
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
CID 107690116
3-fluoro-4-[2-(trifluoromethoxy)ethoxy]benzaldehyde
CID 107689571
3-fluoro-4-(4-phenylbutoxy)benzaldehyde
CID 107689474
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
2-(2-fluoro-4-formylphenoxy)ethyl acetate
CID 87179406

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile (CID 106832439) is 6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1ccc(C=O)cc1F.
What is the InChIKey of 6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile?
The InChIKey is ALHFTGZBGHDFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-15(2,11-17)7-3-4-8-19-14-6-5-12(10-18)9-13(14)16/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile?
6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile has a molecular weight of 263.31 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106832439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).