2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C19H19F4IN4 — CID 111889892

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCc1ccc(F)cc1C(F)(F)F.I
InChIInChI=1S/C19H18F4N4.HI/c1-2-25-18(26-11-14-5-3-4-13(8-14)10-24)27-12-15-6-7-16(20)9-17(15)19(21,22)23;/h3-9H,2,11-12H2,1H3,(H2,25,26,27);1H
InChIKeyKWKBJEINGCESPH-UHFFFAOYSA-N
MW506.29 g/mol
LogP4.59
Rot. Bonds5

About 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111889892) has the molecular formula C19H19F4IN4 and a molecular weight of 506.29 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111889892
Molecular FormulaC19H19F4IN4
Molecular Weight506.29 g/mol
Exact Mass506.06
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCc1ccc(F)cc1C(F)(F)F.I
InChIInChI=1S/C19H18F4N4.HI/c1-2-25-18(26-11-14-5-3-4-13(8-14)10-24)27-12-15-6-7-16(20)9-17(15)19(21,22)23;/h3-9H,2,11-12H2,1H3,(H2,25,26,27);1H
InChIKeyKWKBJEINGCESPH-UHFFFAOYSA-N
XLogP4.59
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.29
LogP ≤ 54.59
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
CID 111890141
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111889781
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624990
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850341
methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111890250
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111889300
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259362
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362773
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979920
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360628

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111889892) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C#N)c1)NCc1ccc(F)cc1C(F)(F)F.I.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KWKBJEINGCESPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4.HI/c1-2-25-18(26-11-14-5-3-4-13(8-14)10-24)27-12-15-6-7-16(20)9-17(15)19(21,22)23;/h3-9H,2,11-12H2,1H3,(H2,25,26,27);1H.
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 506.29 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111889892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).