1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile

C12H8F2N2O — CID 84796760

IUPAC1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2c(F)cc3oncc3c2F)CCC1
InChIInChI=1S/C12H8F2N2O/c13-8-4-9-7(5-16-17-9)11(14)10(8)12(6-15)2-1-3-12/h4-5H,1-3H2
InChIKeyDTAWELMSRJPUIV-UHFFFAOYSA-N
MW234.20 g/mol
LogP3.05
Rot. Bonds1

About 1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile

1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile (PubChem CID 84796760) has the molecular formula C12H8F2N2O and a molecular weight of 234.20 g/mol. Its IUPAC name is 1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile
PubChem CID84796760
Molecular FormulaC12H8F2N2O
Molecular Weight234.20 g/mol
Exact Mass234.06
IUPAC Name1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2c(F)cc3oncc3c2F)CCC1
InChIInChI=1S/C12H8F2N2O/c13-8-4-9-7(5-16-17-9)11(14)10(8)12(6-15)2-1-3-12/h4-5H,1-3H2
InChIKeyDTAWELMSRJPUIV-UHFFFAOYSA-N
XLogP3.05
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile (CID 84796760) is 1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile is N#CC1(c2c(F)cc3oncc3c2F)CCC1.
What is the InChIKey of 1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile?
The InChIKey is DTAWELMSRJPUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O/c13-8-4-9-7(5-16-17-9)11(14)10(8)12(6-15)2-1-3-12/h4-5H,1-3H2.
What are the key properties of 1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile?
1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile has a molecular weight of 234.20 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 84796760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).