2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile

C13H15FN2O — CID 107114660

IUPAC2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCC2CC(O)C2)c1F
InChIInChI=1S/C13H15FN2O/c14-13-10(6-15)2-1-3-11(13)8-16-7-9-4-12(17)5-9/h1-3,9,12,16-17H,4-5,7-8H2
InChIKeyJJZVKJNMBKPQPF-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.56
Rot. Bonds4

About 2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile

2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile (PubChem CID 107114660) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
PubChem CID107114660
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCC2CC(O)C2)c1F
InChIInChI=1S/C13H15FN2O/c14-13-10(6-15)2-1-3-11(13)8-16-7-9-4-12(17)5-9/h1-3,9,12,16-17H,4-5,7-8H2
InChIKeyJJZVKJNMBKPQPF-UHFFFAOYSA-N
XLogP1.56
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 107114585
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile
CID 107114601
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile
CID 107114776
2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid
CID 107118828
2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile
CID 107935941
3-[[(2,3-difluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699998
3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile
CID 107114332
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile (CID 107114660) is 2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile is N#Cc1cccc(CNCC2CC(O)C2)c1F.
What is the InChIKey of 2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile?
The InChIKey is JJZVKJNMBKPQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-13-10(6-15)2-1-3-11(13)8-16-7-9-4-12(17)5-9/h1-3,9,12,16-17H,4-5,7-8H2.
What are the key properties of 2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile?
2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 107114660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).