1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine

C12H22F6N4 — CID 109471291

IUPAC1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCC(F)(F)F
InChIInChI=1S/C12H22F6N4/c1-3-19-10(21-7-5-11(13,14)15)20-6-4-8-22(2)9-12(16,17)18/h3-9H2,1-2H3,(H2,19,20,21)
InChIKeyYPOSGZWIEWGCCW-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.38
Rot. Bonds8

About 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471291) has the molecular formula C12H22F6N4 and a molecular weight of 336.32 g/mol. Its IUPAC name is 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471291
Molecular FormulaC12H22F6N4
Molecular Weight336.32 g/mol
Exact Mass336.17
IUPAC Name1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCC(F)(F)F
InChIInChI=1S/C12H22F6N4/c1-3-19-10(21-7-5-11(13,14)15)20-6-4-8-22(2)9-12(16,17)18/h3-9H2,1-2H3,(H2,19,20,21)
InChIKeyYPOSGZWIEWGCCW-UHFFFAOYSA-N
XLogP2.38
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,1-Bis(5,5-difluoro-4,6-dihydropyrimidin-1-yl)-2,2-difluoropropane-1,3-diamine
CID 175060736
1,1,2-Trimethyl-3-(1,2,3,3-tetrafluoropropyl)guanidine
CID 175541994
1,1,2-Trimethyl-3-(1,2,2,3,3-pentafluoropropyl)guanidine
CID 175541996
1-Butyl-3-carbamimidoyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 176536247
1-Butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine
CID 54154963
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
1-[3-[Methyl(2,2,2-trifluoroethyl)amino]propyl]-2-propylguanidine;hydroiodide
CID 75532965
1-[3-[Methyl(2,2,2-trifluoroethyl)amino]propyl]-2-propylguanidine
CID 75532966
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378972
1-[3-(Diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471248
1-[3-(Diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471249

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109471291) is 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCCN(C)CC(F)(F)F)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is YPOSGZWIEWGCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F6N4/c1-3-19-10(21-7-5-11(13,14)15)20-6-4-8-22(2)9-12(16,17)18/h3-9H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 336.32 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).