1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H15ClF4IN3 — CID 109474106

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(F)c(Cl)c1.I
InChIInChI=1S/C12H14ClF4N3.HI/c1-18-11(19-5-4-12(15,16)17)20-7-8-2-3-10(14)9(13)6-8;/h2-3,6H,4-5,7H2,1H3,(H2,18,19,20);1H
InChIKeyZWGZVLVQZRCFGX-UHFFFAOYSA-N
MW439.62 g/mol
LogP3.71
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474106) has the molecular formula C12H15ClF4IN3 and a molecular weight of 439.62 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474106
Molecular FormulaC12H15ClF4IN3
Molecular Weight439.62 g/mol
Exact Mass438.99
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(F)c(Cl)c1.I
InChIInChI=1S/C12H14ClF4N3.HI/c1-18-11(19-5-4-12(15,16)17)20-7-8-2-3-10(14)9(13)6-8;/h2-3,6H,4-5,7H2,1H3,(H2,18,19,20);1H
InChIKeyZWGZVLVQZRCFGX-UHFFFAOYSA-N
XLogP3.71
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide 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-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129552
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179792
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471628
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110983164
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778388
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472495
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-chloro-4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111380016
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934588
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778760
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472827
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999948
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472226

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474106) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCc1ccc(F)c(Cl)c1.I.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is ZWGZVLVQZRCFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4N3.HI/c1-18-11(19-5-4-12(15,16)17)20-7-8-2-3-10(14)9(13)6-8;/h2-3,6H,4-5,7H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 439.62 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).