2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid

C11H8F2N2O4 — CID 87253491

IUPAC2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid
SMILESO=C(O)N(CC(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H8F2N2O4/c12-8(13)5-14(11(18)19)15-9(16)6-3-1-2-4-7(6)10(15)17/h1-4,8H,5H2,(H,18,19)
InChIKeyREWARLSCCACQFE-UHFFFAOYSA-N
MW270.19 g/mol
LogP1.44
Rot. Bonds3

About 2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid

2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid (PubChem CID 87253491) has the molecular formula C11H8F2N2O4 and a molecular weight of 270.19 g/mol. Its IUPAC name is 2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid.

Molecular Properties

Compound Name2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid
PubChem CID87253491
Molecular FormulaC11H8F2N2O4
Molecular Weight270.19 g/mol
Exact Mass270.05
IUPAC Name2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid
SMILESO=C(O)N(CC(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H8F2N2O4/c12-8(13)5-14(11(18)19)15-9(16)6-3-1-2-4-7(6)10(15)17/h1-4,8H,5H2,(H,18,19)
InChIKeyREWARLSCCACQFE-UHFFFAOYSA-N
XLogP1.44
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid 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 2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid?
The IUPAC name of 2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid (CID 87253491) is 2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid.
What is the SMILES notation for 2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid?
The canonical SMILES for 2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid is O=C(O)N(CC(F)F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid?
The InChIKey is REWARLSCCACQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O4/c12-8(13)5-14(11(18)19)15-9(16)6-3-1-2-4-7(6)10(15)17/h1-4,8H,5H2,(H,18,19).
What are the key properties of 2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid?
2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid has a molecular weight of 270.19 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl-(1,3-dioxoisoindol-2-yl)carbamic acid is sourced from PubChem (CID 87253491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).