1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile

C14H13F2NO — CID 116874893

IUPAC1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile
SMILESN#CC1(C2(c3ccc(F)c(F)c3)COC2)CCC1
InChIInChI=1S/C14H13F2NO/c15-11-3-2-10(6-12(11)16)14(8-18-9-14)13(7-17)4-1-5-13/h2-3,6H,1,4-5,8-9H2
InChIKeyPZIPXMMOFNSODA-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.93
Rot. Bonds2

About 1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile

1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile (PubChem CID 116874893) has the molecular formula C14H13F2NO and a molecular weight of 249.26 g/mol. Its IUPAC name is 1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile
PubChem CID116874893
Molecular FormulaC14H13F2NO
Molecular Weight249.26 g/mol
Exact Mass249.10
IUPAC Name1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile
SMILESN#CC1(C2(c3ccc(F)c(F)c3)COC2)CCC1
InChIInChI=1S/C14H13F2NO/c15-11-3-2-10(6-12(11)16)14(8-18-9-14)13(7-17)4-1-5-13/h2-3,6H,1,4-5,8-9H2
InChIKeyPZIPXMMOFNSODA-UHFFFAOYSA-N
XLogP2.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile
CID 116874895
1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile
CID 116874884
1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile
CID 66685213
1-[1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclopropyl]-N-methylmethanamine
CID 116874854
3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile
CID 116873358
3-(3,4-difluorophenyl)oxetan-3-amine;hydrochloride
CID 137319852
2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile
CID 116875499
1-(3,4-difluorophenyl)cyclobutane-1-carbaldehyde
CID 22722131
3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247986
1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile
CID 116874625
4-(3,4-difluorophenyl)oxepan-4-ol
CID 65079366
3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248148

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile (CID 116874893) is 1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile is N#CC1(C2(c3ccc(F)c(F)c3)COC2)CCC1.
What is the InChIKey of 1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile?
The InChIKey is PZIPXMMOFNSODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO/c15-11-3-2-10(6-12(11)16)14(8-18-9-14)13(7-17)4-1-5-13/h2-3,6H,1,4-5,8-9H2.
What are the key properties of 1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile?
1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile has a molecular weight of 249.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116874893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).