1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H25F3IN3 — CID 109475072

IUPAC1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NC1CC1C1CCCCC1.I
InChIInChI=1S/C14H24F3N3.HI/c1-18-13(19-8-7-14(15,16)17)20-12-9-11(12)10-5-3-2-4-6-10;/h10-12H,2-9H2,1H3,(H2,18,19,20);1H
InChIKeyMHYFBKLSJKQMQD-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.69
Rot. Bonds4

About 1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109475072) has the molecular formula C14H25F3IN3 and a molecular weight of 419.27 g/mol. Its IUPAC name is 1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109475072
Molecular FormulaC14H25F3IN3
Molecular Weight419.27 g/mol
Exact Mass419.10
IUPAC Name1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NC1CC1C1CCCCC1.I
InChIInChI=1S/C14H24F3N3.HI/c1-18-13(19-8-7-14(15,16)17)20-12-9-11(12)10-5-3-2-4-6-10;/h10-12H,2-9H2,1H3,(H2,18,19,20);1H
InChIKeyMHYFBKLSJKQMQD-UHFFFAOYSA-N
XLogP3.69
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.69
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-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109475072) is 1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NC1CC1C1CCCCC1.I.
What is the InChIKey of 1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is MHYFBKLSJKQMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3.HI/c1-18-13(19-8-7-14(15,16)17)20-12-9-11(12)10-5-3-2-4-6-10;/h10-12H,2-9H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 419.27 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylcyclopropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109475072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).