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

C13H25F3IN3 — CID 109471700

IUPAC2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCCC1C.I
InChIInChI=1S/C13H24F3N3.HI/c1-10-5-3-4-6-11(10)9-19-12(17-2)18-8-7-13(14,15)16;/h10-11H,3-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyPBFHTTYUNMZQMY-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.55
Rot. Bonds4

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

2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471700) has the molecular formula C13H25F3IN3 and a molecular weight of 407.26 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471700
Molecular FormulaC13H25F3IN3
Molecular Weight407.26 g/mol
Exact Mass407.10
IUPAC Name2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCCC1C.I
InChIInChI=1S/C13H24F3N3.HI/c1-10-5-3-4-6-11(10)9-19-12(17-2)18-8-7-13(14,15)16;/h10-11H,3-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyPBFHTTYUNMZQMY-UHFFFAOYSA-N
XLogP3.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.55
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 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471700) is 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC1CCCCC1C.I.
What is the InChIKey of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is PBFHTTYUNMZQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3.HI/c1-10-5-3-4-6-11(10)9-19-12(17-2)18-8-7-13(14,15)16;/h10-11H,3-9H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 407.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).