2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine

C12H9F2NO3 — CID 63204036

IUPAC2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCc3ccoc3)cc2O1
InChIInChI=1S/C12H9F2NO3/c13-12(14)17-10-2-1-9(5-11(10)18-12)15-6-8-3-4-16-7-8/h1-5,7,15H,6H2
InChIKeyMOXNJKGRZXRYCE-UHFFFAOYSA-N
MW253.20 g/mol
LogP3.21
Rot. Bonds3

About 2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine

2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 63204036) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is 2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID63204036
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Name2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCc3ccoc3)cc2O1
InChIInChI=1S/C12H9F2NO3/c13-12(14)17-10-2-1-9(5-11(10)18-12)15-6-8-3-4-16-7-8/h1-5,7,15H,6H2
InChIKeyMOXNJKGRZXRYCE-UHFFFAOYSA-N
XLogP3.21
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 53.21
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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Related Compounds

N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 28510098
2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 29044109
2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 66397523
N-(furan-3-ylmethyl)-3,4-dimethylaniline
CID 63204332
4-bromo-3-fluoro-N-(furan-3-ylmethyl)aniline
CID 65435326
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine
CID 107911357
2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol
CID 103948200
2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63422823
N-(furan-3-ylmethyl)-1,3-dihydro-2-benzofuran-5-amine
CID 115881537
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]acetamide
CID 28577635
2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 103741999

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine (CID 63204036) is 2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine is FC1(F)Oc2ccc(NCc3ccoc3)cc2O1.
What is the InChIKey of 2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is MOXNJKGRZXRYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3/c13-12(14)17-10-2-1-9(5-11(10)18-12)15-6-8-3-4-16-7-8/h1-5,7,15H,6H2.
What are the key properties of 2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine?
2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 253.20 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 63204036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).