1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine

C9H16F3N3 — CID 136924989

IUPAC1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine
SMILESC=CCN/C(N)=N/CCCCC(F)(F)F
InChIInChI=1S/C9H16F3N3/c1-2-6-14-8(13)15-7-4-3-5-9(10,11)12/h2H,1,3-7H2,(H3,13,14,15)
InChIKeyKMPYIDXQSPVWMY-UHFFFAOYSA-N
MW223.24 g/mol
LogP1.81
Rot. Bonds6

About 1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine

1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine (PubChem CID 136924989) has the molecular formula C9H16F3N3 and a molecular weight of 223.24 g/mol. Its IUPAC name is 1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine.

Molecular Properties

Compound Name1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine
PubChem CID136924989
Molecular FormulaC9H16F3N3
Molecular Weight223.24 g/mol
Exact Mass223.13
IUPAC Name1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine
SMILESC=CCN/C(N)=N/CCCCC(F)(F)F
InChIInChI=1S/C9H16F3N3/c1-2-6-14-8(13)15-7-4-3-5-9(10,11)12/h2H,1,3-7H2,(H3,13,14,15)
InChIKeyKMPYIDXQSPVWMY-UHFFFAOYSA-N
XLogP1.81
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine?
The IUPAC name of 1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine (CID 136924989) is 1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine.
What is the SMILES notation for 1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine?
The canonical SMILES for 1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine is C=CCN/C(N)=N/CCCCC(F)(F)F.
What is the InChIKey of 1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine?
The InChIKey is KMPYIDXQSPVWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3/c1-2-6-14-8(13)15-7-4-3-5-9(10,11)12/h2H,1,3-7H2,(H3,13,14,15).
What are the key properties of 1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine?
1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine has a molecular weight of 223.24 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-2-(5,5,5-trifluoropentyl)guanidine is sourced from PubChem (CID 136924989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).