1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone

C9H14F2N2O — CID 130905866

IUPAC1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone
SMILESNC1C[C@H]2CC[C@@H](C1)N2C(=O)C(F)F
InChIInChI=1S/C9H14F2N2O/c10-8(11)9(14)13-6-1-2-7(13)4-5(12)3-6/h5-8H,1-4,12H2/t5?,6-,7+
InChIKeyPKCMJPHUYXAIFR-DGUCWDHESA-N
MW204.22 g/mol
LogP0.73
Rot. Bonds1

About 1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone

1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone (PubChem CID 130905866) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone
PubChem CID130905866
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone
SMILESNC1C[C@H]2CC[C@@H](C1)N2C(=O)C(F)F
InChIInChI=1S/C9H14F2N2O/c10-8(11)9(14)13-6-1-2-7(13)4-5(12)3-6/h5-8H,1-4,12H2/t5?,6-,7+
InChIKeyPKCMJPHUYXAIFR-DGUCWDHESA-N
XLogP0.73
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone with MolForge

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Related Compounds

1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103310337
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-cyclopropylpropan-1-one
CID 83149167
(5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 146425848
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone
CID 63105003
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-hydroxy-2-phenylethanone
CID 61234954
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbutan-1-one
CID 61233677
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-hydroxypropan-1-one
CID 130002803
(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 146238903
4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 103498445
3-amino-N-cyclohexyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 61235917
1-(2-azabicyclo[2.2.1]heptan-2-yl)-2,2-difluoroethanone
CID 103515712
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,5,5-trimethylhexan-1-one
CID 61233873

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone (CID 130905866) is 1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone is NC1C[C@H]2CC[C@@H](C1)N2C(=O)C(F)F.
What is the InChIKey of 1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone?
The InChIKey is PKCMJPHUYXAIFR-DGUCWDHESA-N. The full InChI is InChI=1S/C9H14F2N2O/c10-8(11)9(14)13-6-1-2-7(13)4-5(12)3-6/h5-8H,1-4,12H2/t5?,6-,7+.
What are the key properties of 1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone?
1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone has a molecular weight of 204.22 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone is sourced from PubChem (CID 130905866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).