2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine

C13H26F3N3 — CID 111778385

IUPAC2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCC(F)(F)F)NC(C)CCCC(C)C
InChIInChI=1S/C13H26F3N3/c1-10(2)6-5-7-11(3)19-12(17-4)18-9-8-13(14,15)16/h10-11H,5-9H2,1-4H3,(H2,17,18,19)
InChIKeyJCPPZWSUGFNGKW-UHFFFAOYSA-N
MW281.37 g/mol
LogP3.32
Rot. Bonds7

About 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778385) has the molecular formula C13H26F3N3 and a molecular weight of 281.37 g/mol. Its IUPAC name is 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778385
Molecular FormulaC13H26F3N3
Molecular Weight281.37 g/mol
Exact Mass281.21
IUPAC Name2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCC(F)(F)F)NC(C)CCCC(C)C
InChIInChI=1S/C13H26F3N3/c1-10(2)6-5-7-11(3)19-12(17-4)18-9-8-13(14,15)16/h10-11H,5-9H2,1-4H3,(H2,17,18,19)
InChIKeyJCPPZWSUGFNGKW-UHFFFAOYSA-N
XLogP3.32
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.32
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-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine (CID 111778385) is 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCC(F)(F)F)NC(C)CCCC(C)C.
What is the InChIKey of 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is JCPPZWSUGFNGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N3/c1-10(2)6-5-7-11(3)19-12(17-4)18-9-8-13(14,15)16/h10-11H,5-9H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 281.37 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).