N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine

C14H11F2NO2 — CID 28510098

IUPACN-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCc3ccccc3)cc2O1
InChIInChI=1S/C14H11F2NO2/c15-14(16)18-12-7-6-11(8-13(12)19-14)17-9-10-4-2-1-3-5-10/h1-8,17H,9H2
InChIKeySHULVINDYCZWLQ-UHFFFAOYSA-N
MW263.24 g/mol
LogP3.62
Rot. Bonds3

About N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine

N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine (PubChem CID 28510098) has the molecular formula C14H11F2NO2 and a molecular weight of 263.24 g/mol. Its IUPAC name is N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine
PubChem CID28510098
Molecular FormulaC14H11F2NO2
Molecular Weight263.24 g/mol
Exact Mass263.08
IUPAC NameN-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCc3ccccc3)cc2O1
InChIInChI=1S/C14H11F2NO2/c15-14(16)18-12-7-6-11(8-13(12)19-14)17-9-10-4-2-1-3-5-10/h1-8,17H,9H2
InChIKeySHULVINDYCZWLQ-UHFFFAOYSA-N
XLogP3.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 29044109
2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 63204036
N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29031116
2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 66397523
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
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
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]acetamide
CID 28577635
N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676245
2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 103741999
2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine
CID 62743237
N-benzyl-3,4-difluoroaniline
CID 21321396

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine?
The IUPAC name of N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine (CID 28510098) is N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine is FC1(F)Oc2ccc(NCc3ccccc3)cc2O1.
What is the InChIKey of N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine?
The InChIKey is SHULVINDYCZWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2/c15-14(16)18-12-7-6-11(8-13(12)19-14)17-9-10-4-2-1-3-5-10/h1-8,17H,9H2.
What are the key properties of N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine?
N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine has a molecular weight of 263.24 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 28510098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).