3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide

C14H19F2N3O3 — CID 122656893

IUPAC3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide
SMILESCOc1cc(/N=C(\N)N2CCC(F)(F)C2)cc(OC)c1OC
InChIInChI=1S/C14H19F2N3O3/c1-20-10-6-9(7-11(21-2)12(10)22-3)18-13(17)19-5-4-14(15,16)8-19/h6-7H,4-5,8H2,1-3H3,(H2,17,18)
InChIKeyAWEZGEVUKSVFNA-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.00
Rot. Bonds4

About 3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide

3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide (PubChem CID 122656893) has the molecular formula C14H19F2N3O3 and a molecular weight of 315.32 g/mol. Its IUPAC name is 3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide
PubChem CID122656893
Molecular FormulaC14H19F2N3O3
Molecular Weight315.32 g/mol
Exact Mass315.14
IUPAC Name3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide
SMILESCOc1cc(/N=C(\N)N2CCC(F)(F)C2)cc(OC)c1OC
InChIInChI=1S/C14H19F2N3O3/c1-20-10-6-9(7-11(21-2)12(10)22-3)18-13(17)19-5-4-14(15,16)8-19/h6-7H,4-5,8H2,1-3H3,(H2,17,18)
InChIKeyAWEZGEVUKSVFNA-UHFFFAOYSA-N
XLogP2.00
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.00
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'}

Analyze 3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide 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 3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide?
The IUPAC name of 3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide (CID 122656893) is 3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for 3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide is COc1cc(/N=C(\N)N2CCC(F)(F)C2)cc(OC)c1OC.
What is the InChIKey of 3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide?
The InChIKey is AWEZGEVUKSVFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O3/c1-20-10-6-9(7-11(21-2)12(10)22-3)18-13(17)19-5-4-14(15,16)8-19/h6-7H,4-5,8H2,1-3H3,(H2,17,18).
What are the key properties of 3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide?
3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide has a molecular weight of 315.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 122656893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).