3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride

C15H22ClF2N5O3 — CID 140856296

IUPAC3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H21F2N5O3.ClH/c1-23-9-6-8(7-10(24-2)11(9)25-3)21-13(18)12-15(16,17)4-5-22(12)14(19)20;/h6-7,12H,4-5H2,1-3H3,(H2,18,21)(H3,19,20);1H
InChIKeyGNKYWFVXQDJSRC-UHFFFAOYSA-N
MW393.82 g/mol
LogP1.73
Rot. Bonds5

About 3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride

3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride (PubChem CID 140856296) has the molecular formula C15H22ClF2N5O3 and a molecular weight of 393.82 g/mol. Its IUPAC name is 3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride.

Molecular Properties

Compound Name3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride
PubChem CID140856296
Molecular FormulaC15H22ClF2N5O3
Molecular Weight393.82 g/mol
Exact Mass393.14
IUPAC Name3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H21F2N5O3.ClH/c1-23-9-6-8(7-10(24-2)11(9)25-3)21-13(18)12-15(16,17)4-5-22(12)14(19)20;/h6-7,12H,4-5H2,1-3H3,(H2,18,21)(H3,19,20);1H
InChIKeyGNKYWFVXQDJSRC-UHFFFAOYSA-N
XLogP1.73
TPSA119.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride?
The IUPAC name of 3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride (CID 140856296) is 3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride.
What is the SMILES notation for 3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride?
The canonical SMILES for 3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride?
The InChIKey is GNKYWFVXQDJSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N5O3.ClH/c1-23-9-6-8(7-10(24-2)11(9)25-3)21-13(18)12-15(16,17)4-5-22(12)14(19)20;/h6-7,12H,4-5H2,1-3H3,(H2,18,21)(H3,19,20);1H.
What are the key properties of 3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride?
3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride has a molecular weight of 393.82 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-N'-(3,4,5-trimethoxyphenyl)pyrrolidine-1,2-dicarboximidamide;hydrochloride is sourced from PubChem (CID 140856296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).