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

C13H14F2N2O — CID 116912828

IUPAC3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile
SMILESCN(C)C(c1ccc(F)cc1F)C1(C#N)COC1
InChIInChI=1S/C13H14F2N2O/c1-17(2)12(13(6-16)7-18-8-13)10-4-3-9(14)5-11(10)15/h3-5,12H,7-8H2,1-2H3
InChIKeyUWBRXLJCCZYSDR-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.11
Rot. Bonds3

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

3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile (PubChem CID 116912828) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile
PubChem CID116912828
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile
SMILESCN(C)C(c1ccc(F)cc1F)C1(C#N)COC1
InChIInChI=1S/C13H14F2N2O/c1-17(2)12(13(6-16)7-18-8-13)10-4-3-9(14)5-11(10)15/h3-5,12H,7-8H2,1-2H3
InChIKeyUWBRXLJCCZYSDR-UHFFFAOYSA-N
XLogP2.11
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile 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-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile
CID 116912834
3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile
CID 116944480
1-[(2,4-difluorophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
CID 116912073
1-[(2,4-difluorophenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958028
3-[dimethylamino-(1-methylindol-3-yl)methyl]oxetane-3-carbonitrile
CID 116912830
1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603513
3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114075797
(2,4-difluorophenyl)-(dimethylamino)methanol
CID 116909567
1-[amino-(2,5-difluorophenyl)methyl]cyclopropane-1-carbonitrile
CID 116942939
1-(2,4-difluorophenyl)-N,N,2-trimethylpropan-1-amine
CID 89477372
1-[(2,5-difluorophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
CID 116912071
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79132656

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile (CID 116912828) is 3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile is CN(C)C(c1ccc(F)cc1F)C1(C#N)COC1.
What is the InChIKey of 3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile?
The InChIKey is UWBRXLJCCZYSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-17(2)12(13(6-16)7-18-8-13)10-4-3-9(14)5-11(10)15/h3-5,12H,7-8H2,1-2H3.
What are the key properties of 3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile?
3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile has a molecular weight of 252.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116912828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).