3,3-difluoro-2,7-dimethylisoindol-1-one

C10H9F2NO — CID 138533359

IUPAC3,3-difluoro-2,7-dimethylisoindol-1-one
SMILESCc1cccc2c1C(=O)N(C)C2(F)F
InChIInChI=1S/C10H9F2NO/c1-6-4-3-5-7-8(6)9(14)13(2)10(7,11)12/h3-5H,1-2H3
InChIKeyXJJMFXXNOUHGJI-UHFFFAOYSA-N
MW197.18 g/mol
LogP2.13
Rot. Bonds

About 3,3-difluoro-2,7-dimethylisoindol-1-one

3,3-difluoro-2,7-dimethylisoindol-1-one (PubChem CID 138533359) has the molecular formula C10H9F2NO and a molecular weight of 197.18 g/mol. Its IUPAC name is 3,3-difluoro-2,7-dimethylisoindol-1-one.

Molecular Properties

Compound Name3,3-difluoro-2,7-dimethylisoindol-1-one
PubChem CID138533359
Molecular FormulaC10H9F2NO
Molecular Weight197.18 g/mol
Exact Mass197.07
IUPAC Name3,3-difluoro-2,7-dimethylisoindol-1-one
SMILESCc1cccc2c1C(=O)N(C)C2(F)F
InChIInChI=1S/C10H9F2NO/c1-6-4-3-5-7-8(6)9(14)13(2)10(7,11)12/h3-5H,1-2H3
InChIKeyXJJMFXXNOUHGJI-UHFFFAOYSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,7-dimethylisoindol-1-one?
The IUPAC name of 3,3-difluoro-2,7-dimethylisoindol-1-one (CID 138533359) is 3,3-difluoro-2,7-dimethylisoindol-1-one.
What is the SMILES notation for 3,3-difluoro-2,7-dimethylisoindol-1-one?
The canonical SMILES for 3,3-difluoro-2,7-dimethylisoindol-1-one is Cc1cccc2c1C(=O)N(C)C2(F)F.
What is the InChIKey of 3,3-difluoro-2,7-dimethylisoindol-1-one?
The InChIKey is XJJMFXXNOUHGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO/c1-6-4-3-5-7-8(6)9(14)13(2)10(7,11)12/h3-5H,1-2H3.
What are the key properties of 3,3-difluoro-2,7-dimethylisoindol-1-one?
3,3-difluoro-2,7-dimethylisoindol-1-one has a molecular weight of 197.18 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,7-dimethylisoindol-1-one is sourced from PubChem (CID 138533359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).