(3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one

C11H9F3N2O — CID 86337079

IUPAC(3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESO=C1CC[C@]2(C(F)(F)F)Nc3ccccc3N12
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)10-6-5-9(17)16(10)8-4-2-1-3-7(8)15-10/h1-4,15H,5-6H2/t10-/m0/s1
InChIKeyTWGSAPKXTKTLJO-JTQLQIEISA-N
MW242.20 g/mol
LogP2.50
Rot. Bonds

About (3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one

(3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one (PubChem CID 86337079) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is (3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
PubChem CID86337079
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name(3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESO=C1CC[C@]2(C(F)(F)F)Nc3ccccc3N12
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)10-6-5-9(17)16(10)8-4-2-1-3-7(8)15-10/h1-4,15H,5-6H2/t10-/m0/s1
InChIKeyTWGSAPKXTKTLJO-JTQLQIEISA-N
XLogP2.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(7aR)-7a-(trifluoromethyl)-8,9-dihydro-7H-pyrrolo[1,2-a]perimidin-10-one
CID 86337067
(3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
CID 41286244
2-hydroxy-3a-methyl-4H-pyrrolo[1,2-a]benzimidazol-1-one
CID 20899687
(6S,11S)-11-hydroxy-7-oxa-2-azatetracyclo[10.4.0.02,6.06,10]hexadeca-1(16),8,12,14-tetraen-3-one
CID 134844769
(3aR)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 86337087
4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione
CID 10331030
2,2-dimethyl-3-phenyl-1H-benzimidazole
CID 145358032
(7aR)-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,1-k]carbazol-1-one
CID 132551726
2a-(trifluoromethyl)-2,4-dihydroazeto[1,2-a]quinoline-1,3-dione
CID 70429903
4-(2,2,2-trifluoroacetyl)-1,3-dihydroquinoxalin-2-one
CID 4749914
6-(2-hydroxyphenyl)-1-oxa-6-azaspiro[4.4]nonane-2,7-dione
CID 23044514
(3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
CID 72942213

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The IUPAC name of (3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one (CID 86337079) is (3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one.
What is the SMILES notation for (3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The canonical SMILES for (3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one is O=C1CC[C@]2(C(F)(F)F)Nc3ccccc3N12.
What is the InChIKey of (3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The InChIKey is TWGSAPKXTKTLJO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H9F3N2O/c12-11(13,14)10-6-5-9(17)16(10)8-4-2-1-3-7(8)15-10/h1-4,15H,5-6H2/t10-/m0/s1.
What are the key properties of (3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
(3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one has a molecular weight of 242.20 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one is sourced from PubChem (CID 86337079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).