5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile

C13H16FNO — CID 65255391

IUPAC5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1cccc(F)c1
InChIInChI=1S/C13H16FNO/c1-13(2,10-15)7-4-8-16-12-6-3-5-11(14)9-12/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyBYVYMYCHKMUYSA-UHFFFAOYSA-N
MW221.28 g/mol
LogP3.53
Rot. Bonds5

About 5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile

5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile (PubChem CID 65255391) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
PubChem CID65255391
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1cccc(F)c1
InChIInChI=1S/C13H16FNO/c1-13(2,10-15)7-4-8-16-12-6-3-5-11(14)9-12/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyBYVYMYCHKMUYSA-UHFFFAOYSA-N
XLogP3.53
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
CID 65257601
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255992
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256729
1-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 59667496
6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708751
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 65255314
1-fluoro-3-(4,4,5,5,5-pentafluoropentoxy)benzene
CID 141301748
6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710554
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
CID 65256904

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile (CID 65255391) is 5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCOc1cccc(F)c1.
What is the InChIKey of 5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile?
The InChIKey is BYVYMYCHKMUYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-13(2,10-15)7-4-8-16-12-6-3-5-11(14)9-12/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of 5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile?
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile has a molecular weight of 221.28 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).