2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine

C9H18F3N3 — CID 111778397

IUPAC2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCC(F)(F)F)NCC(C)C
InChIInChI=1S/C9H18F3N3/c1-7(2)6-15-8(13-3)14-5-4-9(10,11)12/h7H,4-6H2,1-3H3,(H2,13,14,15)
InChIKeyQEIIWTXXZKAORT-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.76
Rot. Bonds4

About 2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778397) has the molecular formula C9H18F3N3 and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778397
Molecular FormulaC9H18F3N3
Molecular Weight225.26 g/mol
Exact Mass225.15
IUPAC Name2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCC(F)(F)F)NCC(C)C
InChIInChI=1S/C9H18F3N3/c1-7(2)6-15-8(13-3)14-5-4-9(10,11)12/h7H,4-6H2,1-3H3,(H2,13,14,15)
InChIKeyQEIIWTXXZKAORT-UHFFFAOYSA-N
XLogP1.76
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.76
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-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine (CID 111778397) is 2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCC(F)(F)F)NCC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is QEIIWTXXZKAORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3/c1-7(2)6-15-8(13-3)14-5-4-9(10,11)12/h7H,4-6H2,1-3H3,(H2,13,14,15).
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 225.26 g/mol, XLogP of 1.76, 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-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).