2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile

C14H18FNO2 — CID 107115263

IUPAC2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile
SMILESCC(C)COCCOCc1cccc(C#N)c1F
InChIInChI=1S/C14H18FNO2/c1-11(2)9-17-6-7-18-10-13-5-3-4-12(8-16)14(13)15/h3-5,11H,6-7,9-10H2,1-2H3
InChIKeyUILSYTPABRNPOT-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.89
Rot. Bonds7

About 2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile

2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile (PubChem CID 107115263) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile
PubChem CID107115263
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile
SMILESCC(C)COCCOCc1cccc(C#N)c1F
InChIInChI=1S/C14H18FNO2/c1-11(2)9-17-6-7-18-10-13-5-3-4-12(8-16)14(13)15/h3-5,11H,6-7,9-10H2,1-2H3
InChIKeyUILSYTPABRNPOT-UHFFFAOYSA-N
XLogP2.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.89
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

2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 107114854
3-(ethoxymethyl)-2-fluorobenzonitrile
CID 107115085
2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile
CID 107114750
2-fluoro-3-(2-trimethylsilylethoxymethyl)benzonitrile
CID 151134961
3-[2-(ethylamino)ethoxymethyl]-2-fluorobenzonitrile
CID 107118720
3-[(4-bromophenyl)methoxymethyl]-2-fluorobenzonitrile
CID 107115238
3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile
CID 106201634
2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile
CID 107115256
3-[2-(2-methylpropoxy)ethoxymethyl]pyridine-2-carbonitrile
CID 106447603
2-fluoro-N'-hydroxy-3-[2-(2-methylpropoxy)ethoxymethyl]benzenecarboximidamide
CID 107117708
2-fluoro-3-(2-thiophen-2-ylethoxymethyl)benzonitrile
CID 107115192
3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 106448592

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile (CID 107115263) is 2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile is CC(C)COCCOCc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile?
The InChIKey is UILSYTPABRNPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-11(2)9-17-6-7-18-10-13-5-3-4-12(8-16)14(13)15/h3-5,11H,6-7,9-10H2,1-2H3.
What are the key properties of 2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile?
2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile has a molecular weight of 251.30 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile is sourced from PubChem (CID 107115263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).