2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine

C11H9F2N3O3 — CID 103741999

IUPAC2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1nc(CNc2ccc3c(c2)OC(F)(F)O3)no1
InChIInChI=1S/C11H9F2N3O3/c1-6-15-10(16-19-6)5-14-7-2-3-8-9(4-7)18-11(12,13)17-8/h2-4,14H,5H2,1H3
InChIKeyICPOEXJZIBOZEU-UHFFFAOYSA-N
MW269.21 g/mol
LogP2.31
Rot. Bonds3

About 2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine

2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 103741999) has the molecular formula C11H9F2N3O3 and a molecular weight of 269.21 g/mol. Its IUPAC name is 2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID103741999
Molecular FormulaC11H9F2N3O3
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1nc(CNc2ccc3c(c2)OC(F)(F)O3)no1
InChIInChI=1S/C11H9F2N3O3/c1-6-15-10(16-19-6)5-14-7-2-3-8-9(4-7)18-11(12,13)17-8/h2-4,14H,5H2,1H3
InChIKeyICPOEXJZIBOZEU-UHFFFAOYSA-N
XLogP2.31
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746517
4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741978
2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine
CID 62743237
2-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 113253697
4-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 103741987
N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 28510098
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746525
2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63422823
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 114183772
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid
CID 106409510
2-N-ethyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-2,4-diamine
CID 106411583
1-[2-amino-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]ethanone
CID 106393014

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine (CID 103741999) is 2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine is Cc1nc(CNc2ccc3c(c2)OC(F)(F)O3)no1.
What is the InChIKey of 2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is ICPOEXJZIBOZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3/c1-6-15-10(16-19-6)5-14-7-2-3-8-9(4-7)18-11(12,13)17-8/h2-4,14H,5H2,1H3.
What are the key properties of 2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine?
2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 269.21 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 103741999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).