2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine

C13H23F3N4 — CID 111995261

IUPAC2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC=CCN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4/c1-3-8-20-9-4-11(5-10-20)19-12(17-2)18-7-6-13(14,15)16/h3,11H,1,4-10H2,2H3,(H2,17,18,19)
InChIKeyMQVOKJCNLKJGMP-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.75
Rot. Bonds5

About 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111995261) has the molecular formula C13H23F3N4 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111995261
Molecular FormulaC13H23F3N4
Molecular Weight292.35 g/mol
Exact Mass292.19
IUPAC Name2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC=CCN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4/c1-3-8-20-9-4-11(5-10-20)19-12(17-2)18-7-6-13(14,15)16/h3,11H,1,4-10H2,2H3,(H2,17,18,19)
InChIKeyMQVOKJCNLKJGMP-UHFFFAOYSA-N
XLogP1.75
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.75
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

1-Ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 86781179
(3S)-N-ethyl-N'-prop-2-enyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 99816799
(3R)-N-ethyl-N'-prop-2-enyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 99816800
N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376448
N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376449
N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376940
N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376941
2-Methyl-1-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109637721
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine
CID 110982049
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018969
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018971
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317886

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine (CID 111995261) is 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine is C=CCN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is MQVOKJCNLKJGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4/c1-3-8-20-9-4-11(5-10-20)19-12(17-2)18-7-6-13(14,15)16/h3,11H,1,4-10H2,2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 292.35 g/mol, XLogP of 1.75, 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-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111995261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).