1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone

C9H13F3N2O — CID 118115608

IUPAC1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC[C@H]2CCNC[C@H]21)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(15)14-4-2-6-1-3-13-5-7(6)14/h6-7,13H,1-5H2/t6-,7-/m1/s1
InChIKeyZMPHJDZWWJMRPN-RNFRBKRXSA-N
MW222.21 g/mol
LogP0.76
Rot. Bonds

About 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone

1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 118115608) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone
PubChem CID118115608
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC[C@H]2CCNC[C@H]21)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(15)14-4-2-6-1-3-13-5-7(6)14/h6-7,13H,1-5H2/t6-,7-/m1/s1
InChIKeyZMPHJDZWWJMRPN-RNFRBKRXSA-N
XLogP0.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone (CID 118115608) is 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CC[C@H]2CCNC[C@H]21)C(F)(F)F.
What is the InChIKey of 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZMPHJDZWWJMRPN-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)8(15)14-4-2-6-1-3-13-5-7(6)14/h6-7,13H,1-5H2/t6-,7-/m1/s1.
What are the key properties of 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone?
1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 222.21 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118115608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).