3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile

C12H11F2NO — CID 116873358

IUPAC3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile
SMILESN#CCCC1(c2ccc(F)c(F)c2)COC1
InChIInChI=1S/C12H11F2NO/c13-10-3-2-9(6-11(10)14)12(4-1-5-15)7-16-8-12/h2-3,6H,1,4,7-8H2
InChIKeyXLMBDRAWKPPSQV-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.54
Rot. Bonds3

About 3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile

3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile (PubChem CID 116873358) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile
PubChem CID116873358
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile
SMILESN#CCCC1(c2ccc(F)c(F)c2)COC1
InChIInChI=1S/C12H11F2NO/c13-10-3-2-9(6-11(10)14)12(4-1-5-15)7-16-8-12/h2-3,6H,1,4,7-8H2
InChIKeyXLMBDRAWKPPSQV-UHFFFAOYSA-N
XLogP2.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile
CID 116873397
3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile
CID 116873399
3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile
CID 116873395
3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile
CID 116873372
3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile
CID 116873349
3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile
CID 116873347
3-[3-(3,4-difluorophenyl)oxetan-3-yl]-2-methylpropan-1-amine
CID 116870264
2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile
CID 116875499
3-(3,4-difluorophenyl)oxetan-3-amine;hydrochloride
CID 137319852
1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile
CID 116874893
2-[1-(3,4-difluorophenyl)cyclopropyl]ethanamine
CID 164662438
3-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]propan-1-ol
CID 116871701

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile?
The IUPAC name of 3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile (CID 116873358) is 3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile is N#CCCC1(c2ccc(F)c(F)c2)COC1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile?
The InChIKey is XLMBDRAWKPPSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c13-10-3-2-9(6-11(10)14)12(4-1-5-15)7-16-8-12/h2-3,6H,1,4,7-8H2.
What are the key properties of 3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile?
3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile has a molecular weight of 223.22 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile is sourced from PubChem (CID 116873358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).