(6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

C13H12BrF3N2O2 — CID 86673574

IUPAC(6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@H](Br)CN12
InChIInChI=1S/C13H12BrF3N2O2/c14-8-5-10-7-19(12(20)18(10)6-8)9-1-3-11(4-2-9)21-13(15,16)17/h1-4,8,10H,5-7H2/t8-,10-/m0/s1
InChIKeyQZRUHAJGLDGCOV-WPRPVWTQSA-N
MW365.15 g/mol
LogP3.36
Rot. Bonds2

About (6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

(6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 86673574) has the molecular formula C13H12BrF3N2O2 and a molecular weight of 365.15 g/mol. Its IUPAC name is (6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID86673574
Molecular FormulaC13H12BrF3N2O2
Molecular Weight365.15 g/mol
Exact Mass364.00
IUPAC Name(6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@H](Br)CN12
InChIInChI=1S/C13H12BrF3N2O2/c14-8-5-10-7-19(12(20)18(10)6-8)9-1-3-11(4-2-9)21-13(15,16)17/h1-4,8,10H,5-7H2/t8-,10-/m0/s1
InChIKeyQZRUHAJGLDGCOV-WPRPVWTQSA-N
XLogP3.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 86673574) is (6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@H](Br)CN12.
What is the InChIKey of (6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is QZRUHAJGLDGCOV-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H12BrF3N2O2/c14-8-5-10-7-19(12(20)18(10)6-8)9-1-3-11(4-2-9)21-13(15,16)17/h1-4,8,10H,5-7H2/t8-,10-/m0/s1.
What are the key properties of (6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
(6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 365.15 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 86673574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).