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

C11H18F2N2O — CID 129498328

IUPAC1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one
SMILESNCCC(=O)N1C[C@H]2CCCC(F)(F)[C@@H]2C1
InChIInChI=1S/C11H18F2N2O/c12-11(13)4-1-2-8-6-15(7-9(8)11)10(16)3-5-14/h8-9H,1-7,14H2/t8-,9-/m1/s1
InChIKeyPOAFNOWZZMOFOU-RKDXNWHRSA-N
MW232.27 g/mol
LogP1.23
Rot. Bonds2

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

1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one (PubChem CID 129498328) 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]-3-aminopropan-1-one.

Molecular Properties

Compound Name1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one
PubChem CID129498328
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]-3-aminopropan-1-one
SMILESNCCC(=O)N1C[C@H]2CCCC(F)(F)[C@@H]2C1
InChIInChI=1S/C11H18F2N2O/c12-11(13)4-1-2-8-6-15(7-9(8)11)10(16)3-5-14/h8-9H,1-7,14H2/t8-,9-/m1/s1
InChIKeyPOAFNOWZZMOFOU-RKDXNWHRSA-N
XLogP1.23
TPSA46.33 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 ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one with MolForge

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Related Compounds

1-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one
CID 129498325
1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one
CID 129494748
1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone
CID 129497455
4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid
CID 129495078
2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine
CID 121201923
(3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide
CID 129495154
2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol
CID 121215379
2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide
CID 129497515
3-amino-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 53409663
3-amino-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 16784840
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride
CID 119335042
[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
CID 129499777

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]-3-aminopropan-1-one?
The IUPAC name of 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one (CID 129498328) is 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one.
What is the SMILES notation for 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one?
The canonical SMILES for 1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one is NCCC(=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]-3-aminopropan-1-one?
The InChIKey is POAFNOWZZMOFOU-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H18F2N2O/c12-11(13)4-1-2-8-6-15(7-9(8)11)10(16)3-5-14/h8-9H,1-7,14H2/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]-3-aminopropan-1-one?
1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one has a molecular weight of 232.27 g/mol, XLogP of 1.23, 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]-3-aminopropan-1-one is sourced from PubChem (CID 129498328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).