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

C10H16F2N2O — CID 129497713

IUPAC1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone
SMILESNCC(=O)N1C[C@@H]2CCCC(F)(F)[C@@H]2C1
InChIInChI=1S/C10H16F2N2O/c11-10(12)3-1-2-7-5-14(6-8(7)10)9(15)4-13/h7-8H,1-6,13H2/t7-,8+/m0/s1
InChIKeyNKTLVYOBJFTLAC-JGVFFNPUSA-N
MW218.25 g/mol
LogP0.84
Rot. Bonds1

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

1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone (PubChem CID 129497713) has the molecular formula C10H16F2N2O and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone
PubChem CID129497713
Molecular FormulaC10H16F2N2O
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone
SMILESNCC(=O)N1C[C@@H]2CCCC(F)(F)[C@@H]2C1
InChIInChI=1S/C10H16F2N2O/c11-10(12)3-1-2-7-5-14(6-8(7)10)9(15)4-13/h7-8H,1-6,13H2/t7-,8+/m0/s1
InChIKeyNKTLVYOBJFTLAC-JGVFFNPUSA-N
XLogP0.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone?
The IUPAC name of 1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone (CID 129497713) is 1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone.
What is the SMILES notation for 1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone?
The canonical SMILES for 1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone is NCC(=O)N1C[C@@H]2CCCC(F)(F)[C@@H]2C1.
What is the InChIKey of 1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone?
The InChIKey is NKTLVYOBJFTLAC-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H16F2N2O/c11-10(12)3-1-2-7-5-14(6-8(7)10)9(15)4-13/h7-8H,1-6,13H2/t7-,8+/m0/s1.
What are the key properties of 1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone?
1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone has a molecular weight of 218.25 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-aminoethanone is sourced from PubChem (CID 129497713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).