3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile

C11H10F2N2O — CID 116944480

IUPAC3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile
SMILESN#CC1(C(N)c2cc(F)ccc2F)COC1
InChIInChI=1S/C11H10F2N2O/c12-7-1-2-9(13)8(3-7)10(15)11(4-14)5-16-6-11/h1-3,10H,5-6,15H2
InChIKeyZZEBQJBKSGHJOG-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.50
Rot. Bonds2

About 3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile

3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile (PubChem CID 116944480) has the molecular formula C11H10F2N2O and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile
PubChem CID116944480
Molecular FormulaC11H10F2N2O
Molecular Weight224.21 g/mol
Exact Mass224.08
IUPAC Name3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile
SMILESN#CC1(C(N)c2cc(F)ccc2F)COC1
InChIInChI=1S/C11H10F2N2O/c12-7-1-2-9(13)8(3-7)10(15)11(4-14)5-16-6-11/h1-3,10H,5-6,15H2
InChIKeyZZEBQJBKSGHJOG-UHFFFAOYSA-N
XLogP1.50
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[amino-(2,5-difluorophenyl)methyl]cyclopropane-1-carbonitrile
CID 116942939
3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile
CID 116912828
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79132656
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
(2S)-2-amino-2-(2,5-difluorophenyl)acetonitrile
CID 51887355
3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114075797
3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114867087
3-[amino-(4-tert-butylphenyl)methyl]oxetane-3-carbonitrile
CID 116944442
3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959359
(1S)-1-(2,5-difluorophenyl)ethanamine;hydrochloride
CID 53484729
2-[3-(2,5-difluorophenyl)oxetan-3-yl]acetonitrile
CID 116873253
2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
CID 116875560

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile (CID 116944480) is 3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile is N#CC1(C(N)c2cc(F)ccc2F)COC1.
What is the InChIKey of 3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile?
The InChIKey is ZZEBQJBKSGHJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O/c12-7-1-2-9(13)8(3-7)10(15)11(4-14)5-16-6-11/h1-3,10H,5-6,15H2.
What are the key properties of 3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile?
3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile has a molecular weight of 224.21 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116944480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).