2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile

C13H13ClFNO — CID 116875515

IUPAC2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile
SMILESCCC(C#N)C1(c2ccc(F)c(Cl)c2)COC1
InChIInChI=1S/C13H13ClFNO/c1-2-9(6-16)13(7-17-8-13)10-3-4-12(15)11(14)5-10/h3-5,9H,2,7-8H2,1H3
InChIKeyJZJAUQLLPLNGER-UHFFFAOYSA-N
MW253.70 g/mol
LogP3.30
Rot. Bonds3

About 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile

2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile (PubChem CID 116875515) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile.

Molecular Properties

Compound Name2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile
PubChem CID116875515
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile
SMILESCCC(C#N)C1(c2ccc(F)c(Cl)c2)COC1
InChIInChI=1S/C13H13ClFNO/c1-2-9(6-16)13(7-17-8-13)10-3-4-12(15)11(14)5-10/h3-5,9H,2,7-8H2,1H3
InChIKeyJZJAUQLLPLNGER-UHFFFAOYSA-N
XLogP3.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile
CID 116875499
2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile
CID 116873657
1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine
CID 116869998
1-(3-chloro-4-fluorophenyl)cyclopropane-1-carbonitrile
CID 67179206
2-[3-(3,4-difluorophenyl)oxetan-3-yl]-N-methylbutan-1-amine
CID 116875600
2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile
CID 116875505
3-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]propan-1-ol
CID 116871701
2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile
CID 19823670
cis-(1S,2R)-1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 68944629
1-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-3-methylbutan-1-amine
CID 137333011
2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
CID 116875560
3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile
CID 64690807

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile?
The IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile (CID 116875515) is 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile.
What is the SMILES notation for 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile?
The canonical SMILES for 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile is CCC(C#N)C1(c2ccc(F)c(Cl)c2)COC1.
What is the InChIKey of 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile?
The InChIKey is JZJAUQLLPLNGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c1-2-9(6-16)13(7-17-8-13)10-3-4-12(15)11(14)5-10/h3-5,9H,2,7-8H2,1H3.
What are the key properties of 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile?
2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile has a molecular weight of 253.70 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile is sourced from PubChem (CID 116875515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).