2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C18H16ClFN2O — CID 5307898

IUPAC2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(c2cccc(F)c2)N1c1cccc(Cl)c1
InChIInChI=1S/C18H16ClFN2O/c19-13-5-2-7-15(11-13)22-17(12-4-1-6-14(20)10-12)21-9-3-8-16(21)18(22)23/h1-2,4-7,10-11,16-17H,3,8-9H2
InChIKeyDBECWDJCJBSIMI-UHFFFAOYSA-N
MW330.79 g/mol
LogP3.99
Rot. Bonds2

About 2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 5307898) has the molecular formula C18H16ClFN2O and a molecular weight of 330.79 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID5307898
Molecular FormulaC18H16ClFN2O
Molecular Weight330.79 g/mol
Exact Mass330.09
IUPAC Name2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(c2cccc(F)c2)N1c1cccc(Cl)c1
InChIInChI=1S/C18H16ClFN2O/c19-13-5-2-7-15(11-13)22-17(12-4-1-6-14(20)10-12)21-9-3-8-16(21)18(22)23/h1-2,4-7,10-11,16-17H,3,8-9H2
InChIKeyDBECWDJCJBSIMI-UHFFFAOYSA-N
XLogP3.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 5307898) is 2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is O=C1C2CCCN2C(c2cccc(F)c2)N1c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is DBECWDJCJBSIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O/c19-13-5-2-7-15(11-13)22-17(12-4-1-6-14(20)10-12)21-9-3-8-16(21)18(22)23/h1-2,4-7,10-11,16-17H,3,8-9H2.
What are the key properties of 2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 330.79 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(3-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 5307898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).