1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide

C12H17F3IN3 — CID 110018357

IUPAC1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCc1cc(F)c(F)c(F)c1.I
InChIInChI=1S/C12H16F3N3.HI/c1-7(2)18-12(16)17-4-3-8-5-9(13)11(15)10(14)6-8;/h5-7H,3-4H2,1-2H3,(H3,16,17,18);1H
InChIKeyCNEUKVXUTRZBPH-UHFFFAOYSA-N
MW387.19 g/mol
LogP2.58
Rot. Bonds4

About 1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide

1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 110018357) has the molecular formula C12H17F3IN3 and a molecular weight of 387.19 g/mol. Its IUPAC name is 1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID110018357
Molecular FormulaC12H17F3IN3
Molecular Weight387.19 g/mol
Exact Mass387.04
IUPAC Name1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCc1cc(F)c(F)c(F)c1.I
InChIInChI=1S/C12H16F3N3.HI/c1-7(2)18-12(16)17-4-3-8-5-9(13)11(15)10(14)6-8;/h5-7H,3-4H2,1-2H3,(H3,16,17,18);1H
InChIKeyCNEUKVXUTRZBPH-UHFFFAOYSA-N
XLogP2.58
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 52.58
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-fluorophenyl)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 110912022
1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110017725
1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine
CID 136741989
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111752212
1-propan-2-yl-2-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 110912189
2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine
CID 111026044
2-[2-(3,5-difluorophenyl)ethyl]-1-ethylguanidine
CID 62616143
2-[(4-fluorophenyl)methyl]-1-propan-2-ylguanidine
CID 62363934
2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111818651
2-[3-(2-fluoro-N-methylanilino)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 111077598
1-propan-2-yl-2-[2-(1,3-thiazol-4-yl)ethyl]guanidine
CID 63825556

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide (CID 110018357) is 1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide is CC(C)N/C(N)=N/CCc1cc(F)c(F)c(F)c1.I.
What is the InChIKey of 1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is CNEUKVXUTRZBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3.HI/c1-7(2)18-12(16)17-4-3-8-5-9(13)11(15)10(14)6-8;/h5-7H,3-4H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide?
1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 387.19 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110018357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).