2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile

C13H13F2NO — CID 116875499

IUPAC2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile
SMILESCCC(C#N)C1(c2ccc(F)c(F)c2)COC1
InChIInChI=1S/C13H13F2NO/c1-2-9(6-16)13(7-17-8-13)10-3-4-11(14)12(15)5-10/h3-5,9H,2,7-8H2,1H3
InChIKeyFAKZVENTCSAWIA-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.78
Rot. Bonds3

About 2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile

2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile (PubChem CID 116875499) has the molecular formula C13H13F2NO and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile
PubChem CID116875499
Molecular FormulaC13H13F2NO
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile
SMILESCCC(C#N)C1(c2ccc(F)c(F)c2)COC1
InChIInChI=1S/C13H13F2NO/c1-2-9(6-16)13(7-17-8-13)10-3-4-11(14)12(15)5-10/h3-5,9H,2,7-8H2,1H3
InChIKeyFAKZVENTCSAWIA-UHFFFAOYSA-N
XLogP2.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile
CID 116875515
2-(3-naphthalen-2-yloxetan-3-yl)butanenitrile
CID 116875543
2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine
CID 116875600
3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile
CID 116873358
2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile
CID 116875505
3-(3,4-difluorophenyl)oxetan-3-amine;hydrochloride
CID 137319852
3-[3-(3,4-difluorophenyl)oxetan-3-yl]-2-methylpropan-1-amine
CID 116870264
1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile
CID 116874893
2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
CID 116875560
3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile
CID 116873153
2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
CID 116875577
1-[1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclopropyl]-N-methylmethanamine
CID 116874854

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile?
The IUPAC name of 2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile (CID 116875499) is 2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile is CCC(C#N)C1(c2ccc(F)c(F)c2)COC1.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile?
The InChIKey is FAKZVENTCSAWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO/c1-2-9(6-16)13(7-17-8-13)10-3-4-11(14)12(15)5-10/h3-5,9H,2,7-8H2,1H3.
What are the key properties of 2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile?
2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile has a molecular weight of 237.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile is sourced from PubChem (CID 116875499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).