N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine

C11H13F2NO2 — CID 167259987

IUPACN,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCCNc1ccc2c(c1CC)OC(F)(F)O2
InChIInChI=1S/C11H13F2NO2/c1-3-7-8(14-4-2)5-6-9-10(7)16-11(12,13)15-9/h5-6,14H,3-4H2,1-2H3
InChIKeyTWYWSPQPWGPWIS-UHFFFAOYSA-N
MW229.23 g/mol
LogP3.00
Rot. Bonds3

About N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine

N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine (PubChem CID 167259987) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine
PubChem CID167259987
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC NameN,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCCNc1ccc2c(c1CC)OC(F)(F)O2
InChIInChI=1S/C11H13F2NO2/c1-3-7-8(14-4-2)5-6-9-10(7)16-11(12,13)15-9/h5-6,14H,3-4H2,1-2H3
InChIKeyTWYWSPQPWGPWIS-UHFFFAOYSA-N
XLogP3.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine?
The IUPAC name of N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine (CID 167259987) is N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine?
The canonical SMILES for N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine is CCNc1ccc2c(c1CC)OC(F)(F)O2.
What is the InChIKey of N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine?
The InChIKey is TWYWSPQPWGPWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-3-7-8(14-4-2)5-6-9-10(7)16-11(12,13)15-9/h5-6,14H,3-4H2,1-2H3.
What are the key properties of N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine?
N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine has a molecular weight of 229.23 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 167259987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).