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

C12H21F3N4 — CID 111065480

IUPAC2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC=C(C)C/N=C(\N)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N4/c1-9(2)5-17-11(16)18-6-10-3-4-19(7-10)8-12(13,14)15/h10H,1,3-8H2,2H3,(H3,16,17,18)
InChIKeyPBDOMLUCTBDVCP-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.35
Rot. Bonds5

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

2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111065480) has the molecular formula C12H21F3N4 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111065480
Molecular FormulaC12H21F3N4
Molecular Weight278.32 g/mol
Exact Mass278.17
IUPAC Name2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC=C(C)C/N=C(\N)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N4/c1-9(2)5-17-11(16)18-6-10-3-4-19(7-10)8-12(13,14)15/h10H,1,3-8H2,2H3,(H3,16,17,18)
InChIKeyPBDOMLUCTBDVCP-UHFFFAOYSA-N
XLogP1.35
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.35
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-Methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 75533014
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-Propan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 55063671
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
1-Propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62361983
2-(2-Methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62362204
2-(2-Methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 71931267

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111065480) is 2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C=C(C)C/N=C(\N)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is PBDOMLUCTBDVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4/c1-9(2)5-17-11(16)18-6-10-3-4-19(7-10)8-12(13,14)15/h10H,1,3-8H2,2H3,(H3,16,17,18).
What are the key properties of 2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 278.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111065480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).