2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine

C12H24F3N3 — CID 111778449

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC(C)CCC(C)C
InChIInChI=1S/C12H24F3N3/c1-9(2)5-6-10(3)18-11(16-4)17-8-7-12(13,14)15/h9-10H,5-8H2,1-4H3,(H2,16,17,18)
InChIKeyPSFQWDONSNVZKQ-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.93
Rot. Bonds6

About 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778449) has the molecular formula C12H24F3N3 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778449
Molecular FormulaC12H24F3N3
Molecular Weight267.34 g/mol
Exact Mass267.19
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC(C)CCC(C)C
InChIInChI=1S/C12H24F3N3/c1-9(2)5-6-10(3)18-11(16-4)17-8-7-12(13,14)15/h9-10H,5-8H2,1-4H3,(H2,16,17,18)
InChIKeyPSFQWDONSNVZKQ-UHFFFAOYSA-N
XLogP2.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
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-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine (CID 111778449) is 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NC(C)CCC(C)C.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is PSFQWDONSNVZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3/c1-9(2)5-6-10(3)18-11(16-4)17-8-7-12(13,14)15/h9-10H,5-8H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 267.34 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).