2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile

C14H18FNO — CID 118612758

IUPAC2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile
SMILESCCCCOc1cc(F)ccc1C(C)(C)C#N
InChIInChI=1S/C14H18FNO/c1-4-5-8-17-13-9-11(15)6-7-12(13)14(2,3)10-16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyLZGOUHDHYYQKCG-UHFFFAOYSA-N
MW235.30 g/mol
LogP3.81
Rot. Bonds5

About 2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile

2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile (PubChem CID 118612758) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile
PubChem CID118612758
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile
SMILESCCCCOc1cc(F)ccc1C(C)(C)C#N
InChIInChI=1S/C14H18FNO/c1-4-5-8-17-13-9-11(15)6-7-12(13)14(2,3)10-16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyLZGOUHDHYYQKCG-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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

4-fluoro-2-octoxyaniline
CID 43128998
1,4-difluoro-2-hexoxybenzene
CID 23437312
2-butoxy-4-fluoro-1-isocyanobenzene
CID 167417934
2-(2-butoxy-5-fluorophenyl)acetaldehyde
CID 122648996
1-chloro-4-fluoro-2-octoxybenzene
CID 114264358
2-(2,4-difluorophenoxy)-2-methylpropanenitrile
CID 57467467
2-(2,4-difluorophenyl)-2-methylbutanenitrile
CID 117047762
2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile
CID 130133632
5-[5-fluoro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255879
1-tert-butyl-2-heptoxybenzene
CID 64763672
(1R)-1-(2-decoxy-4-fluorophenyl)ethanamine
CID 63486431
6-(5-fluoro-2-methylphenoxy)-N-propylhexan-1-amine
CID 102986433

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile (CID 118612758) is 2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile is CCCCOc1cc(F)ccc1C(C)(C)C#N.
What is the InChIKey of 2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile?
The InChIKey is LZGOUHDHYYQKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-4-5-8-17-13-9-11(15)6-7-12(13)14(2,3)10-16/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile?
2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile has a molecular weight of 235.30 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile is sourced from PubChem (CID 118612758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).