2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate

C12H17F2N3O — CID 167047200

IUPAC2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate
SMILES[H]/N=C(\OCC(F)(F)CC=C)c1nccn1C(C)C
InChIInChI=1S/C12H17F2N3O/c1-4-5-12(13,14)8-18-10(15)11-16-6-7-17(11)9(2)3/h4,6-7,9,15H,1,5,8H2,2-3H3/b15-10-
InChIKeyUWCKTTNFRKRWTH-GDNBJRDFSA-N
MW257.28 g/mol
LogP3.02
Rot. Bonds6

About 2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate

2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate (PubChem CID 167047200) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate.

Molecular Properties

Compound Name2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate
PubChem CID167047200
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate
SMILES[H]/N=C(\OCC(F)(F)CC=C)c1nccn1C(C)C
InChIInChI=1S/C12H17F2N3O/c1-4-5-12(13,14)8-18-10(15)11-16-6-7-17(11)9(2)3/h4,6-7,9,15H,1,5,8H2,2-3H3/b15-10-
InChIKeyUWCKTTNFRKRWTH-GDNBJRDFSA-N
XLogP3.02
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate?
The IUPAC name of 2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate (CID 167047200) is 2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate.
What is the SMILES notation for 2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate?
The canonical SMILES for 2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate is [H]/N=C(\OCC(F)(F)CC=C)c1nccn1C(C)C.
What is the InChIKey of 2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate?
The InChIKey is UWCKTTNFRKRWTH-GDNBJRDFSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-4-5-12(13,14)8-18-10(15)11-16-6-7-17(11)9(2)3/h4,6-7,9,15H,1,5,8H2,2-3H3/b15-10-.
What are the key properties of 2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate?
2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate has a molecular weight of 257.28 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropent-4-enyl 1-propan-2-ylimidazole-2-carboximidate is sourced from PubChem (CID 167047200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).