1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone

C11H18F2N2O — CID 129497455

IUPAC1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1C[C@H]2CCCC(F)(F)[C@@H]2C1
InChIInChI=1S/C11H18F2N2O/c1-14-5-10(16)15-6-8-3-2-4-11(12,13)9(8)7-15/h8-9,14H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyMRBIEBCJSNLTDN-RKDXNWHRSA-N
MW232.27 g/mol
LogP1.10
Rot. Bonds2

About 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone

1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone (PubChem CID 129497455) has the molecular formula C11H18F2N2O and a molecular weight of 232.27 g/mol. Its IUPAC name is 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone
PubChem CID129497455
Molecular FormulaC11H18F2N2O
Molecular Weight232.27 g/mol
Exact Mass232.14
IUPAC Name1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1C[C@H]2CCCC(F)(F)[C@@H]2C1
InChIInChI=1S/C11H18F2N2O/c1-14-5-10(16)15-6-8-3-2-4-11(12,13)9(8)7-15/h8-9,14H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyMRBIEBCJSNLTDN-RKDXNWHRSA-N
XLogP1.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone (CID 129497455) is 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone is CNCC(=O)N1C[C@H]2CCCC(F)(F)[C@@H]2C1.
What is the InChIKey of 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone?
The InChIKey is MRBIEBCJSNLTDN-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H18F2N2O/c1-14-5-10(16)15-6-8-3-2-4-11(12,13)9(8)7-15/h8-9,14H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone?
1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone has a molecular weight of 232.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 129497455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).