1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H21F3IN3 — CID 109471598

IUPAC1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C12H20F3N3.HI/c1-16-11(18-9-7-12(13,14)15)17-8-6-10-4-2-3-5-10;/h4H,2-3,5-9H2,1H3,(H2,16,17,18);1H
InChIKeyISRXWNCRQBVRMD-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.22
Rot. Bonds5

About 1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471598) has the molecular formula C12H21F3IN3 and a molecular weight of 391.22 g/mol. Its IUPAC name is 1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471598
Molecular FormulaC12H21F3IN3
Molecular Weight391.22 g/mol
Exact Mass391.07
IUPAC Name1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C12H20F3N3.HI/c1-16-11(18-9-7-12(13,14)15)17-8-6-10-4-2-3-5-10;/h4H,2-3,5-9H2,1H3,(H2,16,17,18);1H
InChIKeyISRXWNCRQBVRMD-UHFFFAOYSA-N
XLogP3.22
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-methylguanidine
CID 95908016
3-[2-(Cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine
CID 100611868
1-[2-(Cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471599
1-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474726
1-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109474727
1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109483544
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109484214
1-Cyclopent-3-en-1-yl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109768772
1-Cyclopent-3-en-1-yl-3-ethyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109769704
1-Cyclopent-3-en-1-yl-3-ethyl-2-(5,5,5-trifluoropentyl)guanidine
CID 109769705
1-Cyclopent-3-en-1-yl-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109770242
1-Cyclopent-3-en-1-yl-2-methyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109772390

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471598) is 1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCC1=CCCC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is ISRXWNCRQBVRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3.HI/c1-16-11(18-9-7-12(13,14)15)17-8-6-10-4-2-3-5-10;/h4H,2-3,5-9H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 391.22 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).