(7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C11H14F4N2O3 — CID 99858231

IUPAC(7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1CCOCC(F)(F)C(F)F
InChIInChI=1S/C11H14F4N2O3/c12-9(13)11(14,15)6-20-5-4-17-8(18)7-2-1-3-16(7)10(17)19/h7,9H,1-6H2/t7-/m0/s1
InChIKeyWFAYBLITECXKBK-ZETCQYMHSA-N
MW298.24 g/mol
LogP1.33
Rot. Bonds6

About (7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 99858231) has the molecular formula C11H14F4N2O3 and a molecular weight of 298.24 g/mol. Its IUPAC name is (7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID99858231
Molecular FormulaC11H14F4N2O3
Molecular Weight298.24 g/mol
Exact Mass298.09
IUPAC Name(7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1CCOCC(F)(F)C(F)F
InChIInChI=1S/C11H14F4N2O3/c12-9(13)11(14,15)6-20-5-4-17-8(18)7-2-1-3-16(7)10(17)19/h7,9H,1-6H2/t7-/m0/s1
InChIKeyWFAYBLITECXKBK-ZETCQYMHSA-N
XLogP1.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 99858231) is (7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1[C@@H]2CCCN2C(=O)N1CCOCC(F)(F)C(F)F.
What is the InChIKey of (7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is WFAYBLITECXKBK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14F4N2O3/c12-9(13)11(14,15)6-20-5-4-17-8(18)7-2-1-3-16(7)10(17)19/h7,9H,1-6H2/t7-/m0/s1.
What are the key properties of (7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 298.24 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 99858231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).