2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile

C14H15F2NO — CID 116875560

IUPAC2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)C1(c2cc(F)ccc2F)COC1
InChIInChI=1S/C14H15F2NO/c1-9(2)12(6-17)14(7-18-8-14)11-5-10(15)3-4-13(11)16/h3-5,9,12H,7-8H2,1-2H3
InChIKeyABMODUJJUSBHAP-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.03
Rot. Bonds3

About 2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile

2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile (PubChem CID 116875560) has the molecular formula C14H15F2NO and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
PubChem CID116875560
Molecular FormulaC14H15F2NO
Molecular Weight251.28 g/mol
Exact Mass251.11
IUPAC Name2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)C1(c2cc(F)ccc2F)COC1
InChIInChI=1S/C14H15F2NO/c1-9(2)12(6-17)14(7-18-8-14)11-5-10(15)3-4-13(11)16/h3-5,9,12H,7-8H2,1-2H3
InChIKeyABMODUJJUSBHAP-UHFFFAOYSA-N
XLogP3.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile 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

2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
CID 116875577
2-[3-(2,5-difluorophenyl)oxetan-3-yl]acetonitrile
CID 116873253
1-[1-(2,5-difluorophenyl)cyclopropyl]ethanol
CID 83686225
[3-(2,5-difluorophenyl)oxetan-3-yl]methanamine
CID 83485213
2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile
CID 116875499
[(1R)-1-[2-(2,5-difluorophenyl)oxiran-2-yl]ethoxy]phosphane
CID 59970524
3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine
CID 116870231
3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile
CID 116944480
1-[3-(2,5-difluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine
CID 116869981
4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile
CID 176962886
2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile
CID 116875515
4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline
CID 116871204

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile (CID 116875560) is 2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile is CC(C)C(C#N)C1(c2cc(F)ccc2F)COC1.
What is the InChIKey of 2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile?
The InChIKey is ABMODUJJUSBHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO/c1-9(2)12(6-17)14(7-18-8-14)11-5-10(15)3-4-13(11)16/h3-5,9,12H,7-8H2,1-2H3.
What are the key properties of 2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile?
2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile has a molecular weight of 251.28 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile is sourced from PubChem (CID 116875560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).