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

C13H12F2N2O3 — CID 60972692

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCc1nc(CNc2ccc3c(c2)OC(F)(F)O3)oc1C
InChIInChI=1S/C13H12F2N2O3/c1-7-8(2)18-12(17-7)6-16-9-3-4-10-11(5-9)20-13(14,15)19-10/h3-5,16H,6H2,1-2H3
InChIKeyXZEBLZCHAUYMIL-UHFFFAOYSA-N
MW282.25 g/mol
LogP3.23
Rot. Bonds3

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine (PubChem CID 60972692) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
PubChem CID60972692
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCc1nc(CNc2ccc3c(c2)OC(F)(F)O3)oc1C
InChIInChI=1S/C13H12F2N2O3/c1-7-8(2)18-12(17-7)6-16-9-3-4-10-11(5-9)20-13(14,15)19-10/h3-5,16H,6H2,1-2H3
InChIKeyXZEBLZCHAUYMIL-UHFFFAOYSA-N
XLogP3.23
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine (CID 60972692) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine is Cc1nc(CNc2ccc3c(c2)OC(F)(F)O3)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The InChIKey is XZEBLZCHAUYMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-7-8(2)18-12(17-7)6-16-9-3-4-10-11(5-9)20-13(14,15)19-10/h3-5,16H,6H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine has a molecular weight of 282.25 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 60972692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).