3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one

C10H13F2NO — CID 12015148

IUPAC3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one
SMILESCC1=CCC2C(=O)N(C)C(F)(F)C2C1
InChIInChI=1S/C10H13F2NO/c1-6-3-4-7-8(5-6)10(11,12)13(2)9(7)14/h3,7-8H,4-5H2,1-2H3
InChIKeyCUWRLJNNADAFNM-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.02
Rot. Bonds

About 3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one

3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one (PubChem CID 12015148) has the molecular formula C10H13F2NO and a molecular weight of 201.22 g/mol. Its IUPAC name is 3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one.

Molecular Properties

Compound Name3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one
PubChem CID12015148
Molecular FormulaC10H13F2NO
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one
SMILESCC1=CCC2C(=O)N(C)C(F)(F)C2C1
InChIInChI=1S/C10H13F2NO/c1-6-3-4-7-8(5-6)10(11,12)13(2)9(7)14/h3,7-8H,4-5H2,1-2H3
InChIKeyCUWRLJNNADAFNM-UHFFFAOYSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one?
The IUPAC name of 3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one (CID 12015148) is 3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one.
What is the SMILES notation for 3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one?
The canonical SMILES for 3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one is CC1=CCC2C(=O)N(C)C(F)(F)C2C1.
What is the InChIKey of 3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one?
The InChIKey is CUWRLJNNADAFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO/c1-6-3-4-7-8(5-6)10(11,12)13(2)9(7)14/h3,7-8H,4-5H2,1-2H3.
What are the key properties of 3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one?
3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one has a molecular weight of 201.22 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindol-1-one is sourced from PubChem (CID 12015148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).