2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile

C13H15FN2O — CID 114014529

IUPAC2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COC1CC(CN)C1
InChIInChI=1S/C13H15FN2O/c14-12-2-1-10(7-16)11(5-12)8-17-13-3-9(4-13)6-15/h1-2,5,9,13H,3-4,6,8,15H2
InChIKeyFJJWOGCTKHIAMA-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.95
Rot. Bonds4

About 2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile

2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile (PubChem CID 114014529) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile
PubChem CID114014529
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COC1CC(CN)C1
InChIInChI=1S/C13H15FN2O/c14-12-2-1-10(7-16)11(5-12)8-17-13-3-9(4-13)6-15/h1-2,5,9,13H,3-4,6,8,15H2
InChIKeyFJJWOGCTKHIAMA-UHFFFAOYSA-N
XLogP1.95
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile
CID 107903450
2-[(2-aminocyclohexyl)oxymethyl]-4-fluorobenzonitrile
CID 114014532
2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile
CID 106201262
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297
2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 64765757
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile
CID 114014313
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
2-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]-4-fluorobenzonitrile
CID 107902761
2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 79993584

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile (CID 114014529) is 2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1COC1CC(CN)C1.
What is the InChIKey of 2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile?
The InChIKey is FJJWOGCTKHIAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-12-2-1-10(7-16)11(5-12)8-17-13-3-9(4-13)6-15/h1-2,5,9,13H,3-4,6,8,15H2.
What are the key properties of 2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile?
2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile has a molecular weight of 234.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 114014529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).