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

C9H17F3N4 — CID 62313815

IUPAC2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(\N)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H17F3N4/c1-14-8(13)15-4-7-2-3-16(5-7)6-9(10,11)12/h7H,2-6H2,1H3,(H3,13,14,15)
InChIKeyAPMSQKXTCZIKSY-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.40
Rot. Bonds3

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

2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 62313815) has the molecular formula C9H17F3N4 and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID62313815
Molecular FormulaC9H17F3N4
Molecular Weight238.26 g/mol
Exact Mass238.14
IUPAC Name2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(\N)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H17F3N4/c1-14-8(13)15-4-7-2-3-16(5-7)6-9(10,11)12/h7H,2-6H2,1H3,(H3,13,14,15)
InChIKeyAPMSQKXTCZIKSY-UHFFFAOYSA-N
XLogP0.40
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 62313815) is 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C/N=C(\N)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is APMSQKXTCZIKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4/c1-14-8(13)15-4-7-2-3-16(5-7)6-9(10,11)12/h7H,2-6H2,1H3,(H3,13,14,15).
What are the key properties of 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 238.26 g/mol, XLogP of 0.40, 3 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]guanidine is sourced from PubChem (CID 62313815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).