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

C13H24F3N3 — CID 109471701

IUPAC2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCCC1C
InChIInChI=1S/C13H24F3N3/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)
InChIKeyDMZPSDIVURSDLJ-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.93
Rot. Bonds4

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

2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471701) has the molecular formula C13H24F3N3 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471701
Molecular FormulaC13H24F3N3
Molecular Weight279.35 g/mol
Exact Mass279.19
IUPAC Name2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCCC1C
InChIInChI=1S/C13H24F3N3/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)
InChIKeyDMZPSDIVURSDLJ-UHFFFAOYSA-N
XLogP2.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.93
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'}

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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?
The IUPAC name of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109471701) is 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC1CCCCC1C.
What is the InChIKey of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is DMZPSDIVURSDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3/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).
What are the key properties of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 279.35 g/mol, XLogP of 2.93, 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 is sourced from PubChem (CID 109471701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).