3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine

C12H22F3N3 — CID 109496213

IUPAC3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESC=CCCCN(C)/C(=N\CCC(F)(F)F)NCC
InChIInChI=1S/C12H22F3N3/c1-4-6-7-10-18(3)11(16-5-2)17-9-8-12(13,14)15/h4H,1,5-10H2,2-3H3,(H,16,17)
InChIKeyVDYSQKXBVIMRDU-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.80
Rot. Bonds7

About 3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine

3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109496213) has the molecular formula C12H22F3N3 and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109496213
Molecular FormulaC12H22F3N3
Molecular Weight265.32 g/mol
Exact Mass265.18
IUPAC Name3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESC=CCCCN(C)/C(=N\CCC(F)(F)F)NCC
InChIInChI=1S/C12H22F3N3/c1-4-6-7-10-18(3)11(16-5-2)17-9-8-12(13,14)15/h4H,1,5-10H2,2-3H3,(H,16,17)
InChIKeyVDYSQKXBVIMRDU-UHFFFAOYSA-N
XLogP2.80
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine
CID 146490883
1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109483544
1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109483545
2-(2,2-Difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483559
3-(2,2-Difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483769
3-Ethyl-2-(3-fluoropropyl)-1-hept-6-enyl-1-methylguanidine
CID 109484011
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109484214
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine
CID 109484215
1-Hept-6-enyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109484301
3-(3-Fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109484401
1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 109484563
1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109484564

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine (CID 109496213) is 3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine is C=CCCCN(C)/C(=N\CCC(F)(F)F)NCC.
What is the InChIKey of 3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is VDYSQKXBVIMRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3/c1-4-6-7-10-18(3)11(16-5-2)17-9-8-12(13,14)15/h4H,1,5-10H2,2-3H3,(H,16,17).
What are the key properties of 3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine?
3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 265.32 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109496213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).