(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine

C9H7F2NO2 — CID 131238479

IUPAC(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine
SMILESN/C=C/c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H7F2NO2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9/h1-5H,12H2/b4-3+
InChIKeyZSNRLEUKAXSSRQ-ONEGZZNKSA-N
MW199.16 g/mol
LogP1.94
Rot. Bonds1

About (E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine

(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine (PubChem CID 131238479) has the molecular formula C9H7F2NO2 and a molecular weight of 199.16 g/mol. Its IUPAC name is (E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine.

Molecular Properties

Compound Name(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine
PubChem CID131238479
Molecular FormulaC9H7F2NO2
Molecular Weight199.16 g/mol
Exact Mass199.04
IUPAC Name(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine
SMILESN/C=C/c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H7F2NO2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9/h1-5H,12H2/b4-3+
InChIKeyZSNRLEUKAXSSRQ-ONEGZZNKSA-N
XLogP1.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
CID 23396337
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide
CID 144684060
5-(3-azidoprop-1-enyl)-2,2-difluoro-1,3-benzodioxole
CID 169462408
(5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5287855
2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol
CID 158422752
2,2-difluoro-1,3-benzodioxol-5-ol
CID 67356342
2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one
CID 66703989
1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopentan-1-amine
CID 117354591
N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide
CID 63173293
3-(2,2-difluoro-1,3-benzodioxol-5-yl)azetidin-3-amine;hydrochloride
CID 166607927
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
CID 171251622
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine?
The IUPAC name of (E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine (CID 131238479) is (E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine.
What is the SMILES notation for (E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine?
The canonical SMILES for (E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine is N/C=C/c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine?
The InChIKey is ZSNRLEUKAXSSRQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H7F2NO2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9/h1-5H,12H2/b4-3+.
What are the key properties of (E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine?
(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine has a molecular weight of 199.16 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine is sourced from PubChem (CID 131238479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).