(3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one

C11H15F3N2O — CID 72942213

IUPAC(3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESO=C1CC[C@@]2(C(F)(F)F)N[C@@H]3CCCC[C@H]3N12
InChIInChI=1S/C11H15F3N2O/c12-11(13,14)10-6-5-9(17)16(10)8-4-2-1-3-7(8)15-10/h7-8,15H,1-6H2/t7-,8-,10-/m1/s1
InChIKeyCTJCKCGHCLWJMP-NQMVMOMDSA-N
MW248.25 g/mol
LogP1.78
Rot. Bonds

About (3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one

(3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one (PubChem CID 72942213) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is (3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
PubChem CID72942213
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name(3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESO=C1CC[C@@]2(C(F)(F)F)N[C@@H]3CCCC[C@H]3N12
InChIInChI=1S/C11H15F3N2O/c12-11(13,14)10-6-5-9(17)16(10)8-4-2-1-3-7(8)15-10/h7-8,15H,1-6H2/t7-,8-,10-/m1/s1
InChIKeyCTJCKCGHCLWJMP-NQMVMOMDSA-N
XLogP1.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The IUPAC name of (3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one (CID 72942213) is (3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one.
What is the SMILES notation for (3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The canonical SMILES for (3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one is O=C1CC[C@@]2(C(F)(F)F)N[C@@H]3CCCC[C@H]3N12.
What is the InChIKey of (3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The InChIKey is CTJCKCGHCLWJMP-NQMVMOMDSA-N. The full InChI is InChI=1S/C11H15F3N2O/c12-11(13,14)10-6-5-9(17)16(10)8-4-2-1-3-7(8)15-10/h7-8,15H,1-6H2/t7-,8-,10-/m1/s1.
What are the key properties of (3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
(3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one has a molecular weight of 248.25 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one is sourced from PubChem (CID 72942213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).