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

C14H27F3IN3 — CID 109472246

IUPAC1-ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCCC1C)NCCC(F)(F)F.I
InChIInChI=1S/C14H26F3N3.HI/c1-3-18-13(19-9-8-14(15,16)17)20-10-12-7-5-4-6-11(12)2;/h11-12H,3-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyUPQHXQCROIAVEB-UHFFFAOYSA-N
MW421.29 g/mol
LogP3.94
Rot. Bonds5

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

1-ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472246) has the molecular formula C14H27F3IN3 and a molecular weight of 421.29 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472246
Molecular FormulaC14H27F3IN3
Molecular Weight421.29 g/mol
Exact Mass421.12
IUPAC Name1-ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCCC1C)NCCC(F)(F)F.I
InChIInChI=1S/C14H26F3N3.HI/c1-3-18-13(19-9-8-14(15,16)17)20-10-12-7-5-4-6-11(12)2;/h11-12H,3-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyUPQHXQCROIAVEB-UHFFFAOYSA-N
XLogP3.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.94
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-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472246) is 1-ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCCC1C)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is UPQHXQCROIAVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3.HI/c1-3-18-13(19-9-8-14(15,16)17)20-10-12-7-5-4-6-11(12)2;/h11-12H,3-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 421.29 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).