5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile

C14H18FNO — CID 103988316

IUPAC5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile
SMILESCc1cccc(OCCCC(C)(C)C#N)c1F
InChIInChI=1S/C14H18FNO/c1-11-6-4-7-12(13(11)15)17-9-5-8-14(2,3)10-16/h4,6-7H,5,8-9H2,1-3H3
InChIKeyVXMWKTPXYYXBOH-UHFFFAOYSA-N
MW235.30 g/mol
LogP3.84
Rot. Bonds5

About 5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile

5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile (PubChem CID 103988316) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is 5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile
PubChem CID103988316
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile
SMILESCc1cccc(OCCCC(C)(C)C#N)c1F
InChIInChI=1S/C14H18FNO/c1-11-6-4-7-12(13(11)15)17-9-5-8-14(2,3)10-16/h4,6-7H,5,8-9H2,1-3H3
InChIKeyVXMWKTPXYYXBOH-UHFFFAOYSA-N
XLogP3.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 53.84
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

2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
CID 107661943
5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257214
4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 107660383
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
CID 65257329
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile
CID 65255745
2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile
CID 65257217
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
5-[5-fluoro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255879

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile (CID 103988316) is 5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile is Cc1cccc(OCCCC(C)(C)C#N)c1F.
What is the InChIKey of 5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile?
The InChIKey is VXMWKTPXYYXBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-11-6-4-7-12(13(11)15)17-9-5-8-14(2,3)10-16/h4,6-7H,5,8-9H2,1-3H3.
What are the key properties of 5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile?
5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile has a molecular weight of 235.30 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 103988316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).