1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C13H25F3N4 — CID 109474511

IUPAC1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCN(C(C)C)C1CC1)NCCC(F)(F)F
InChIInChI=1S/C13H25F3N4/c1-10(2)20(11-4-5-11)9-8-19-12(17-3)18-7-6-13(14,15)16/h10-11H,4-9H2,1-3H3,(H2,17,18,19)
InChIKeyBIRNHZPNBZOWCF-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.98
Rot. Bonds7

About 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474511) has the molecular formula C13H25F3N4 and a molecular weight of 294.37 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474511
Molecular FormulaC13H25F3N4
Molecular Weight294.37 g/mol
Exact Mass294.20
IUPAC Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCN(C(C)C)C1CC1)NCCC(F)(F)F
InChIInChI=1S/C13H25F3N4/c1-10(2)20(11-4-5-11)9-8-19-12(17-3)18-7-6-13(14,15)16/h10-11H,4-9H2,1-3H3,(H2,17,18,19)
InChIKeyBIRNHZPNBZOWCF-UHFFFAOYSA-N
XLogP1.98
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109474511) is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCN(C(C)C)C1CC1)NCCC(F)(F)F.
What is the InChIKey of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is BIRNHZPNBZOWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4/c1-10(2)20(11-4-5-11)9-8-19-12(17-3)18-7-6-13(14,15)16/h10-11H,4-9H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 294.37 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).