1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine

C12H13F2NO3 — CID 134208122

IUPAC1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine
SMILESCNCC1OCCc2ccc3c(c21)OC(F)(F)O3
InChIInChI=1S/C12H13F2NO3/c1-15-6-9-10-7(4-5-16-9)2-3-8-11(10)18-12(13,14)17-8/h2-3,9,15H,4-6H2,1H3
InChIKeyYJOLDRSYJKQVLE-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.84
Rot. Bonds2

About 1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine

1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine (PubChem CID 134208122) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine
PubChem CID134208122
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine
SMILESCNCC1OCCc2ccc3c(c21)OC(F)(F)O3
InChIInChI=1S/C12H13F2NO3/c1-15-6-9-10-7(4-5-16-9)2-3-8-11(10)18-12(13,14)17-8/h2-3,9,15H,4-6H2,1H3
InChIKeyYJOLDRSYJKQVLE-UHFFFAOYSA-N
XLogP1.84
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine?
The IUPAC name of 1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine (CID 134208122) is 1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine is CNCC1OCCc2ccc3c(c21)OC(F)(F)O3.
What is the InChIKey of 1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine?
The InChIKey is YJOLDRSYJKQVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-15-6-9-10-7(4-5-16-9)2-3-8-11(10)18-12(13,14)17-8/h2-3,9,15H,4-6H2,1H3.
What are the key properties of 1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine?
1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine has a molecular weight of 257.24 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)-N-methylmethanamine is sourced from PubChem (CID 134208122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).