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

C14H27F3IN3 — CID 109473304

IUPAC1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H26F3N3.HI/c1-3-13(7-5-6-8-13)11-20-12(18-4-2)19-10-9-14(15,16)17;/h3-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyCDVAAQBGTOXJIL-UHFFFAOYSA-N
MW421.29 g/mol
LogP4.08
Rot. Bonds6

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

1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473304) has the molecular formula C14H27F3IN3 and a molecular weight of 421.29 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473304
Molecular FormulaC14H27F3IN3
Molecular Weight421.29 g/mol
Exact Mass421.12
IUPAC Name1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H26F3N3.HI/c1-3-13(7-5-6-8-13)11-20-12(18-4-2)19-10-9-14(15,16)17;/h3-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyCDVAAQBGTOXJIL-UHFFFAOYSA-N
XLogP4.08
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.08
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473304) is 1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1(CC)CCCC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is CDVAAQBGTOXJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3.HI/c1-3-13(7-5-6-8-13)11-20-12(18-4-2)19-10-9-14(15,16)17;/h3-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 421.29 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).