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

C6H8F2N2O — CID 176916822

IUPAC(7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C1NC[C@@H]2CC(F)(F)CN12
InChIInChI=1S/C6H8F2N2O/c7-6(8)1-4-2-9-5(11)10(4)3-6/h4H,1-3H2,(H,9,11)/t4-/m0/s1
InChIKeyHGOFYOFYNDIMOQ-BYPYZUCNSA-N
MW162.14 g/mol
LogP0.42
Rot. Bonds

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

(7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 176916822) has the molecular formula C6H8F2N2O and a molecular weight of 162.14 g/mol. Its IUPAC name is (7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID176916822
Molecular FormulaC6H8F2N2O
Molecular Weight162.14 g/mol
Exact Mass162.06
IUPAC Name(7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C1NC[C@@H]2CC(F)(F)CN12
InChIInChI=1S/C6H8F2N2O/c7-6(8)1-4-2-9-5(11)10(4)3-6/h4H,1-3H2,(H,9,11)/t4-/m0/s1
InChIKeyHGOFYOFYNDIMOQ-BYPYZUCNSA-N
XLogP0.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 176916822) is (7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is O=C1NC[C@@H]2CC(F)(F)CN12.
What is the InChIKey of (7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is HGOFYOFYNDIMOQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8F2N2O/c7-6(8)1-4-2-9-5(11)10(4)3-6/h4H,1-3H2,(H,9,11)/t4-/m0/s1.
What are the key properties of (7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
(7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 162.14 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-6,6-difluoro-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 176916822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).