1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone

C10H15F3N2O — CID 178143561

IUPAC1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCCCC2NCCC21)C(F)(F)F
InChIInChI=1S/C10H15F3N2O/c11-10(12,13)9(16)15-6-2-1-3-7-8(15)4-5-14-7/h7-8,14H,1-6H2
InChIKeyXKKDTLFSMKYBLI-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.29
Rot. Bonds

About 1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone

1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone (PubChem CID 178143561) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is 1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone
PubChem CID178143561
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCCCC2NCCC21)C(F)(F)F
InChIInChI=1S/C10H15F3N2O/c11-10(12,13)9(16)15-6-2-1-3-7-8(15)4-5-14-7/h7-8,14H,1-6H2
InChIKeyXKKDTLFSMKYBLI-UHFFFAOYSA-N
XLogP1.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone (CID 178143561) is 1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone is O=C(N1CCCCC2NCCC21)C(F)(F)F.
What is the InChIKey of 1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is XKKDTLFSMKYBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c11-10(12,13)9(16)15-6-2-1-3-7-8(15)4-5-14-7/h7-8,14H,1-6H2.
What are the key properties of 1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone?
1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 236.24 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 178143561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).