1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H18ClF3IN3 — CID 111778760

IUPAC1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(Cl)c1)NCCC(F)(F)F.I
InChIInChI=1S/C13H17ClF3N3.HI/c1-18-12(20-8-6-13(15,16)17)19-7-5-10-3-2-4-11(14)9-10;/h2-4,9H,5-8H2,1H3,(H2,18,19,20);1H
InChIKeyVZFMSASQTLOAFS-UHFFFAOYSA-N
MW435.66 g/mol
LogP3.62
Rot. Bonds5

About 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111778760) has the molecular formula C13H18ClF3IN3 and a molecular weight of 435.66 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111778760
Molecular FormulaC13H18ClF3IN3
Molecular Weight435.66 g/mol
Exact Mass435.02
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(Cl)c1)NCCC(F)(F)F.I
InChIInChI=1S/C13H17ClF3N3.HI/c1-18-12(20-8-6-13(15,16)17)19-7-5-10-3-2-4-11(14)9-10;/h2-4,9H,5-8H2,1H3,(H2,18,19,20);1H
InChIKeyVZFMSASQTLOAFS-UHFFFAOYSA-N
XLogP3.62
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 53.62
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'}

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Related Compounds

1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472332
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
N-methyl-3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111987971
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785810
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111358247
1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
CID 111358195
1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111984418
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110982259
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988222
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688953

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111778760) is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCc1cccc(Cl)c1)NCCC(F)(F)F.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is VZFMSASQTLOAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3.HI/c1-18-12(20-8-6-13(15,16)17)19-7-5-10-3-2-4-11(14)9-10;/h2-4,9H,5-8H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 435.66 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111778760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).