1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine

C12H14F3N3 — CID 136741989

IUPAC1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine
SMILESC=CCN/C(N)=N/CCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3N3/c1-2-4-17-12(16)18-5-3-8-6-9(13)11(15)10(14)7-8/h2,6-7H,1,3-5H2,(H3,16,17,18)
InChIKeyRJEHNRAVYDCHTC-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.74
Rot. Bonds5

About 1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine

1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine (PubChem CID 136741989) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine
PubChem CID136741989
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine
SMILESC=CCN/C(N)=N/CCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3N3/c1-2-4-17-12(16)18-5-3-8-6-9(13)11(15)10(14)7-8/h2,6-7H,1,3-5H2,(H3,16,17,18)
InChIKeyRJEHNRAVYDCHTC-UHFFFAOYSA-N
XLogP1.74
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine with MolForge

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

Launch Full Analysis

Related Compounds

1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018357
1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110017725
2-[2-(3,5-difluorophenyl)ethyl]-1-ethylguanidine
CID 62616143
2-[2-(5-methylpyrimidin-2-yl)ethyl]-1-prop-2-enylguanidine
CID 137125536
1-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine
CID 137156933
2-(2,2-difluoroethyl)-1-prop-2-enylguanidine
CID 131202418
2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-prop-2-enylguanidine
CID 136678047
1-prop-2-enyl-2-(2-pyrazin-2-ylethyl)guanidine;hydroiodide
CID 137072714
2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110062247
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 136523766
4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide
CID 110918617

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine?
The IUPAC name of 1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine (CID 136741989) is 1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine?
The canonical SMILES for 1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine is C=CCN/C(N)=N/CCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine?
The InChIKey is RJEHNRAVYDCHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-2-4-17-12(16)18-5-3-8-6-9(13)11(15)10(14)7-8/h2,6-7H,1,3-5H2,(H3,16,17,18).
What are the key properties of 1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine?
1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine has a molecular weight of 257.26 g/mol, XLogP of 1.74, 5 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-[2-(3,4,5-trifluorophenyl)ethyl]guanidine is sourced from PubChem (CID 136741989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).