3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine

C13H10F2N2O2 — CID 43245747

IUPAC3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C13H10F2N2O2/c14-13(15)18-11-5-4-10(7-12(11)19-13)17-9-3-1-2-8(16)6-9/h1-7,17H,16H2
InChIKeyWLFYUKDQIOUBOA-UHFFFAOYSA-N
MW264.23 g/mol
LogP3.33
Rot. Bonds2

About 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine

3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine (PubChem CID 43245747) has the molecular formula C13H10F2N2O2 and a molecular weight of 264.23 g/mol. Its IUPAC name is 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine
PubChem CID43245747
Molecular FormulaC13H10F2N2O2
Molecular Weight264.23 g/mol
Exact Mass264.07
IUPAC Name3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C13H10F2N2O2/c14-13(15)18-11-5-4-10(7-12(11)19-13)17-9-3-1-2-8(16)6-9/h1-7,17H,16H2
InChIKeyWLFYUKDQIOUBOA-UHFFFAOYSA-N
XLogP3.33
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine
CID 115980643
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2,5-diamine
CID 62477042
4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 29067009
4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 80768905
6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-2-carbothioamide
CID 64587644
6-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-N-ethylpyridine-2,6-diamine
CID 80769194
3-N-[4-(methylamino)phenyl]benzene-1,3-diamine
CID 122513645
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methoxypyridine-2,5-diamine
CID 43261454
1-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933
N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 28510098
3-N-[3-(dimethylamino)phenyl]benzene-1,3-diamine
CID 115376107
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine (CID 43245747) is 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine is Nc1cccc(Nc2ccc3c(c2)OC(F)(F)O3)c1.
What is the InChIKey of 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine?
The InChIKey is WLFYUKDQIOUBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2/c14-13(15)18-11-5-4-10(7-12(11)19-13)17-9-3-1-2-8(16)6-9/h1-7,17H,16H2.
What are the key properties of 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine?
3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine has a molecular weight of 264.23 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine is sourced from PubChem (CID 43245747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).