7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile

C8H4F2N2O2 — CID 131316515

IUPAC7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1cc(N)c2c(c1)OC(F)(F)O2
InChIInChI=1S/C8H4F2N2O2/c9-8(10)13-6-2-4(3-11)1-5(12)7(6)14-8/h1-2H,12H2
InChIKeySQUCYOXIOMNAEC-UHFFFAOYSA-N
MW198.13 g/mol
LogP1.46
Rot. Bonds

About 7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile

7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile (PubChem CID 131316515) has the molecular formula C8H4F2N2O2 and a molecular weight of 198.13 g/mol. Its IUPAC name is 7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile
PubChem CID131316515
Molecular FormulaC8H4F2N2O2
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1cc(N)c2c(c1)OC(F)(F)O2
InChIInChI=1S/C8H4F2N2O2/c9-8(10)13-6-2-4(3-11)1-5(12)7(6)14-8/h1-2H,12H2
InChIKeySQUCYOXIOMNAEC-UHFFFAOYSA-N
XLogP1.46
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile?
The IUPAC name of 7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile (CID 131316515) is 7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile.
What is the SMILES notation for 7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile?
The canonical SMILES for 7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile is N#Cc1cc(N)c2c(c1)OC(F)(F)O2.
What is the InChIKey of 7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile?
The InChIKey is SQUCYOXIOMNAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N2O2/c9-8(10)13-6-2-4(3-11)1-5(12)7(6)14-8/h1-2H,12H2.
What are the key properties of 7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile?
7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile has a molecular weight of 198.13 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile is sourced from PubChem (CID 131316515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).