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

C13H14F2N2O — CID 115248148

IUPAC3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESN#CC1(CNCCc2ccc(F)c(F)c2)COC1
InChIInChI=1S/C13H14F2N2O/c14-11-2-1-10(5-12(11)15)3-4-17-7-13(6-16)8-18-9-13/h1-2,5,17H,3-4,7-9H2
InChIKeyPBLBLXPXPLCKPI-UHFFFAOYSA-N
MW252.26 g/mol
LogP1.64
Rot. Bonds5

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

3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile (PubChem CID 115248148) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
PubChem CID115248148
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESN#CC1(CNCCc2ccc(F)c(F)c2)COC1
InChIInChI=1S/C13H14F2N2O/c14-11-2-1-10(5-12(11)15)3-4-17-7-13(6-16)8-18-9-13/h1-2,5,17H,3-4,7-9H2
InChIKeyPBLBLXPXPLCKPI-UHFFFAOYSA-N
XLogP1.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.64
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-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247986
3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248128
3-[[2-(4-ethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248124
3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248168
3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248125
3-cyano-N-[2-(3,4-difluorophenyl)ethyl]oxetane-3-carboxamide
CID 115184813
3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248145
3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248127
1-[[2-(3,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242454
3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248141
3-[[2-(2-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248180
3-[[(2-fluorophenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115248027

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile (CID 115248148) is 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile is N#CC1(CNCCc2ccc(F)c(F)c2)COC1.
What is the InChIKey of 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile?
The InChIKey is PBLBLXPXPLCKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c14-11-2-1-10(5-12(11)15)3-4-17-7-13(6-16)8-18-9-13/h1-2,5,17H,3-4,7-9H2.
What are the key properties of 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile?
3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile has a molecular weight of 252.26 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115248148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).