(4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate

C12H13F2NO3 — CID 153324506

IUPAC(4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1OCC(F)(F)c2ccccc21
InChIInChI=1S/C12H13F2NO3/c1-15(2)11(16)18-10-8-5-3-4-6-9(8)12(13,14)7-17-10/h3-6,10H,7H2,1-2H3
InChIKeyHAQYFWLYRQYDED-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.51
Rot. Bonds1

About (4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate

(4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate (PubChem CID 153324506) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is (4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate
PubChem CID153324506
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1OCC(F)(F)c2ccccc21
InChIInChI=1S/C12H13F2NO3/c1-15(2)11(16)18-10-8-5-3-4-6-9(8)12(13,14)7-17-10/h3-6,10H,7H2,1-2H3
InChIKeyHAQYFWLYRQYDED-UHFFFAOYSA-N
XLogP2.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate 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 (4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate?
The IUPAC name of (4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate (CID 153324506) is (4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate.
What is the SMILES notation for (4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate?
The canonical SMILES for (4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate is CN(C)C(=O)OC1OCC(F)(F)c2ccccc21.
What is the InChIKey of (4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate?
The InChIKey is HAQYFWLYRQYDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-15(2)11(16)18-10-8-5-3-4-6-9(8)12(13,14)7-17-10/h3-6,10H,7H2,1-2H3.
What are the key properties of (4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate?
(4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate has a molecular weight of 257.24 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate is sourced from PubChem (CID 153324506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).