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

C12H12F2N2O — CID 115247986

IUPAC3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile
SMILESN#CC1(CNCc2ccc(F)c(F)c2)COC1
InChIInChI=1S/C12H12F2N2O/c13-10-2-1-9(3-11(10)14)4-16-6-12(5-15)7-17-8-12/h1-3,16H,4,6-8H2
InChIKeyMSXLOBUXBMVVHH-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.59
Rot. Bonds4

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

3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile (PubChem CID 115247986) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile
PubChem CID115247986
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile
SMILESN#CC1(CNCc2ccc(F)c(F)c2)COC1
InChIInChI=1S/C12H12F2N2O/c13-10-2-1-9(3-11(10)14)4-16-6-12(5-15)7-17-8-12/h1-3,16H,4,6-8H2
InChIKeyMSXLOBUXBMVVHH-UHFFFAOYSA-N
XLogP1.59
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248148
3-[[(2-fluorophenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115248027
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247961
3-[[(2-oxo-1,3-dihydroindol-5-yl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247987
3-[[2-(4-fluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248128
3-[[2-(4-ethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248124
2-fluoro-4-[[(3-methyloxetan-3-yl)methylamino]methyl]phenol
CID 107685861
3-cyano-N-[2-(3,4-difluorophenyl)ethyl]oxetane-3-carboxamide
CID 115184813
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247965
3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248125
3-[[[2-(4-fluorophenyl)-2-methylpropyl]amino]methyl]oxetane-3-carbonitrile
CID 115248242
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile (CID 115247986) is 3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile is N#CC1(CNCc2ccc(F)c(F)c2)COC1.
What is the InChIKey of 3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile?
The InChIKey is MSXLOBUXBMVVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c13-10-2-1-9(3-11(10)14)4-16-6-12(5-15)7-17-8-12/h1-3,16H,4,6-8H2.
What are the key properties of 3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile?
3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile has a molecular weight of 238.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).