1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine

C18H15F2N3O3 — CID 131944626

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine
SMILESCN(Cc1ccc2c(c1)OC(F)(F)O2)Cc1cc(-c2cccnc2)no1
InChIInChI=1S/C18H15F2N3O3/c1-23(10-12-4-5-16-17(7-12)25-18(19,20)24-16)11-14-8-15(22-26-14)13-3-2-6-21-9-13/h2-9H,10-11H2,1H3
InChIKeyBJNQAXULAQPLIJ-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.69
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine (PubChem CID 131944626) has the molecular formula C18H15F2N3O3 and a molecular weight of 359.33 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine
PubChem CID131944626
Molecular FormulaC18H15F2N3O3
Molecular Weight359.33 g/mol
Exact Mass359.11
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine
SMILESCN(Cc1ccc2c(c1)OC(F)(F)O2)Cc1cc(-c2cccnc2)no1
InChIInChI=1S/C18H15F2N3O3/c1-23(10-12-4-5-16-17(7-12)25-18(19,20)24-16)11-14-8-15(22-26-14)13-3-2-6-21-9-13/h2-9H,10-11H2,1H3
InChIKeyBJNQAXULAQPLIJ-UHFFFAOYSA-N
XLogP3.69
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine (CID 131944626) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine is CN(Cc1ccc2c(c1)OC(F)(F)O2)Cc1cc(-c2cccnc2)no1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine?
The InChIKey is BJNQAXULAQPLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3/c1-23(10-12-4-5-16-17(7-12)25-18(19,20)24-16)11-14-8-15(22-26-14)13-3-2-6-21-9-13/h2-9H,10-11H2,1H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine has a molecular weight of 359.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]methanamine is sourced from PubChem (CID 131944626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).