N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide

C13H24F3IN4 — CID 111994544

IUPACN'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)N1CCC(N2CCCC2)C1.I
InChIInChI=1S/C13H23F3N4.HI/c1-17-12(18-6-5-13(14,15)16)20-9-4-11(10-20)19-7-2-3-8-19;/h11H,2-10H2,1H3,(H,17,18);1H
InChIKeyCCQASRVLBRBYKA-UHFFFAOYSA-N
MW420.26 g/mol
LogP2.30
Rot. Bonds3

About N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111994544) has the molecular formula C13H24F3IN4 and a molecular weight of 420.26 g/mol. Its IUPAC name is N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111994544
Molecular FormulaC13H24F3IN4
Molecular Weight420.26 g/mol
Exact Mass420.10
IUPAC NameN'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)N1CCC(N2CCCC2)C1.I
InChIInChI=1S/C13H23F3N4.HI/c1-17-12(18-6-5-13(14,15)16)20-9-4-11(10-20)19-7-2-3-8-19;/h11H,2-10H2,1H3,(H,17,18);1H
InChIKeyCCQASRVLBRBYKA-UHFFFAOYSA-N
XLogP2.30
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
CID 111466142
N'-methyl-3-phenyl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111992856
N'-methyl-3-morpholin-4-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726744
N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119156188
N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143060
N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143190
N-(2-imidazol-1-ylethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143155
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143243
N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide
CID 119142967
ethyl 1-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111983779
2,2-dimethyl-N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111726284
N-butyl-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726567

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111994544) is N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCC(F)(F)F)N1CCC(N2CCCC2)C1.I.
What is the InChIKey of N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is CCQASRVLBRBYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4.HI/c1-17-12(18-6-5-13(14,15)16)20-9-4-11(10-20)19-7-2-3-8-19;/h11H,2-10H2,1H3,(H,17,18);1H.
What are the key properties of N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 420.26 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111994544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).