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

C13H13ClFNO — CID 116873657

IUPAC2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1(c2ccc(F)c(Cl)c2)COC1
InChIInChI=1S/C13H13ClFNO/c1-12(2,6-16)13(7-17-8-13)9-3-4-11(15)10(14)5-9/h3-5H,7-8H2,1-2H3
InChIKeyMKPWTSFXRGWFTK-UHFFFAOYSA-N
MW253.70 g/mol
LogP3.30
Rot. Bonds2

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

2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile (PubChem CID 116873657) 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]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile
PubChem CID116873657
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1(c2ccc(F)c(Cl)c2)COC1
InChIInChI=1S/C13H13ClFNO/c1-12(2,6-16)13(7-17-8-13)9-3-4-11(15)10(14)5-9/h3-5H,7-8H2,1-2H3
InChIKeyMKPWTSFXRGWFTK-UHFFFAOYSA-N
XLogP3.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile (CID 116873657) is 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile is CC(C)(C#N)C1(c2ccc(F)c(Cl)c2)COC1.
What is the InChIKey of 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile?
The InChIKey is MKPWTSFXRGWFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c1-12(2,6-16)13(7-17-8-13)9-3-4-11(15)10(14)5-9/h3-5H,7-8H2,1-2H3.
What are the key properties of 2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile?
2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile has a molecular weight of 253.70 g/mol, XLogP of 3.30, 2 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]-2-methylpropanenitrile is sourced from PubChem (CID 116873657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).