3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile

C13H15FN2O — CID 115248128

IUPAC3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESN#CC1(CNCCc2ccc(F)cc2)COC1
InChIInChI=1S/C13H15FN2O/c14-12-3-1-11(2-4-12)5-6-16-8-13(7-15)9-17-10-13/h1-4,16H,5-6,8-10H2
InChIKeyRIQQUZUATZMMEF-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.50
Rot. Bonds5

About 3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile

3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile (PubChem CID 115248128) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
PubChem CID115248128
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESN#CC1(CNCCc2ccc(F)cc2)COC1
InChIInChI=1S/C13H15FN2O/c14-12-3-1-11(2-4-12)5-6-16-8-13(7-15)9-17-10-13/h1-4,16H,5-6,8-10H2
InChIKeyRIQQUZUATZMMEF-UHFFFAOYSA-N
XLogP1.50
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(4-ethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248124
3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248148
3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248125
3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248168
3-[[[2-(4-fluorophenyl)-2-methylpropyl]amino]methyl]oxetane-3-carbonitrile
CID 115248242
3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247986
1-[[2-(4-ethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242451
3-[[2-(2-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248180
3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248141
3-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248197
1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242459
3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248145

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile (CID 115248128) is 3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile is N#CC1(CNCCc2ccc(F)cc2)COC1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The InChIKey is RIQQUZUATZMMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-12-3-1-11(2-4-12)5-6-16-8-13(7-15)9-17-10-13/h1-4,16H,5-6,8-10H2.
What are the key properties of 3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile?
3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile has a molecular weight of 234.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115248128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).