2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H21F6IN4 — CID 109471838

IUPAC2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H20F6N4.HI/c1-19-10(20-4-3-11(13,14)15)21-6-9-2-5-22(7-9)8-12(16,17)18;/h9H,2-8H2,1H3,(H2,19,20,21);1H
InChIKeyRKBYYQRALAJZGQ-UHFFFAOYSA-N
MW462.22 g/mol
LogP2.61
Rot. Bonds5

About 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471838) has the molecular formula C12H21F6IN4 and a molecular weight of 462.22 g/mol. Its IUPAC name is 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471838
Molecular FormulaC12H21F6IN4
Molecular Weight462.22 g/mol
Exact Mass462.07
IUPAC Name2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H20F6N4.HI/c1-19-10(20-4-3-11(13,14)15)21-6-9-2-5-22(7-9)8-12(16,17)18;/h9H,2-8H2,1H3,(H2,19,20,21);1H
InChIKeyRKBYYQRALAJZGQ-UHFFFAOYSA-N
XLogP2.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.22
LogP ≤ 52.61
H-Bond Donors ≤ 52
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

1-Butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 51132119
1-Butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
1-[(2R)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525235
1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525237
1-[(2R)-butan-2-yl]-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525239
1-[(2S)-butan-2-yl]-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525241
1-Cyclopropyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 55063075
1-Propan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 55063671
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 56801272
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 56801273
2-Methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62313815
1-Ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62361982

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471838) is 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is RKBYYQRALAJZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6N4.HI/c1-19-10(20-4-3-11(13,14)15)21-6-9-2-5-22(7-9)8-12(16,17)18;/h9H,2-8H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 462.22 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).