2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine

C13H16F2N2O2 — CID 107911357

IUPAC2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCCN3CCCC3)cc2O1
InChIInChI=1S/C13H16F2N2O2/c14-13(15)18-11-4-3-10(9-12(11)19-13)16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8H2
InChIKeySRDCIRJABCHHNO-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.52
Rot. Bonds4

About 2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine

2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine (PubChem CID 107911357) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine
PubChem CID107911357
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCCN3CCCC3)cc2O1
InChIInChI=1S/C13H16F2N2O2/c14-13(15)18-11-4-3-10(9-12(11)19-13)16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8H2
InChIKeySRDCIRJABCHHNO-UHFFFAOYSA-N
XLogP2.52
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine (CID 107911357) is 2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine is FC1(F)Oc2ccc(NCCN3CCCC3)cc2O1.
What is the InChIKey of 2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine?
The InChIKey is SRDCIRJABCHHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c14-13(15)18-11-4-3-10(9-12(11)19-13)16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8H2.
What are the key properties of 2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine?
2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine has a molecular weight of 270.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 107911357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).