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

C12H24F3N3O — CID 111778509

IUPAC1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCCOCCCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C12H24F3N3O/c1-3-4-9-19-10-5-7-17-11(16-2)18-8-6-12(13,14)15/h3-10H2,1-2H3,(H2,16,17,18)
InChIKeyRXPWTFRKOVOZEQ-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.31
Rot. Bonds9

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

1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778509) has the molecular formula C12H24F3N3O and a molecular weight of 283.34 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778509
Molecular FormulaC12H24F3N3O
Molecular Weight283.34 g/mol
Exact Mass283.19
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCCOCCCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C12H24F3N3O/c1-3-4-9-19-10-5-7-17-11(16-2)18-8-6-12(13,14)15/h3-10H2,1-2H3,(H2,16,17,18)
InChIKeyRXPWTFRKOVOZEQ-UHFFFAOYSA-N
XLogP2.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111778509) is 1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCCCOCCCN/C(=N\C)NCCC(F)(F)F.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is RXPWTFRKOVOZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O/c1-3-4-9-19-10-5-7-17-11(16-2)18-8-6-12(13,14)15/h3-10H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 283.34 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).