1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide

C16H22F2N2O — CID 170786322

IUPAC1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide
SMILESC/N=C(\N)c1ccc(C)cc1.CC(=O)C1CCC(F)(F)C1
InChIInChI=1S/C9H12N2.C7H10F2O/c1-7-3-5-8(6-4-7)9(10)11-2;1-5(10)6-2-3-7(8,9)4-6/h3-6H,1-2H3,(H2,10,11);6H,2-4H2,1H3
InChIKeyREJSEJNSIMORRO-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.34
Rot. Bonds2

About 1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide

1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide (PubChem CID 170786322) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide.

Molecular Properties

Compound Name1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide
PubChem CID170786322
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide
SMILESC/N=C(\N)c1ccc(C)cc1.CC(=O)C1CCC(F)(F)C1
InChIInChI=1S/C9H12N2.C7H10F2O/c1-7-3-5-8(6-4-7)9(10)11-2;1-5(10)6-2-3-7(8,9)4-6/h3-6H,1-2H3,(H2,10,11);6H,2-4H2,1H3
InChIKeyREJSEJNSIMORRO-UHFFFAOYSA-N
XLogP3.34
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide?
The IUPAC name of 1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide (CID 170786322) is 1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide.
What is the SMILES notation for 1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide?
The canonical SMILES for 1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide is C/N=C(\N)c1ccc(C)cc1.CC(=O)C1CCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide?
The InChIKey is REJSEJNSIMORRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.C7H10F2O/c1-7-3-5-8(6-4-7)9(10)11-2;1-5(10)6-2-3-7(8,9)4-6/h3-6H,1-2H3,(H2,10,11);6H,2-4H2,1H3.
What are the key properties of 1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide?
1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide has a molecular weight of 296.36 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclopentyl)ethanone;N',4-dimethylbenzenecarboximidamide is sourced from PubChem (CID 170786322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).