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

C14H26F3N3 — CID 109471695

IUPAC1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCCCCC1
InChIInChI=1S/C14H26F3N3/c1-18-13(19-10-9-14(15,16)17)20-11-12-7-5-3-2-4-6-8-12/h12H,2-11H2,1H3,(H2,18,19,20)
InChIKeyYPWQHCAEMMZHEF-UHFFFAOYSA-N
MW293.38 g/mol
LogP3.46
Rot. Bonds4

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

1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471695) has the molecular formula C14H26F3N3 and a molecular weight of 293.38 g/mol. Its IUPAC name is 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471695
Molecular FormulaC14H26F3N3
Molecular Weight293.38 g/mol
Exact Mass293.21
IUPAC Name1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCCCCC1
InChIInChI=1S/C14H26F3N3/c1-18-13(19-10-9-14(15,16)17)20-11-12-7-5-3-2-4-6-8-12/h12H,2-11H2,1H3,(H2,18,19,20)
InChIKeyYPWQHCAEMMZHEF-UHFFFAOYSA-N
XLogP3.46
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.46
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 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109471695) is 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC1CCCCCCC1.
What is the InChIKey of 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is YPWQHCAEMMZHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3/c1-18-13(19-10-9-14(15,16)17)20-11-12-7-5-3-2-4-6-8-12/h12H,2-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 293.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).