2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H19F3IN5O2 — CID 109474026

IUPAC2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCCC(F)(F)F.I
InChIInChI=1S/C13H18F3N5O2.HI/c1-17-12(19-7-6-13(14,15)16)20-9-8-18-10-2-4-11(5-3-10)21(22)23;/h2-5,18H,6-9H2,1H3,(H2,17,19,20);1H
InChIKeyMGHYYZBNHOFXJP-UHFFFAOYSA-N
MW461.23 g/mol
LogP2.74
Rot. Bonds7

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

2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474026) has the molecular formula C13H19F3IN5O2 and a molecular weight of 461.23 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474026
Molecular FormulaC13H19F3IN5O2
Molecular Weight461.23 g/mol
Exact Mass461.05
IUPAC Name2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCCC(F)(F)F.I
InChIInChI=1S/C13H18F3N5O2.HI/c1-17-12(19-7-6-13(14,15)16)20-9-8-18-10-2-4-11(5-3-10)21(22)23;/h2-5,18H,6-9H2,1H3,(H2,17,19,20);1H
InChIKeyMGHYYZBNHOFXJP-UHFFFAOYSA-N
XLogP2.74
TPSA91.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.23
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471467
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871548
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857081
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111131377
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111266983
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111401648
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111592592
2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474234
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111339965
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111716884
4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111844259

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474026) is 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is MGHYYZBNHOFXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O2.HI/c1-17-12(19-7-6-13(14,15)16)20-9-8-18-10-2-4-11(5-3-10)21(22)23;/h2-5,18H,6-9H2,1H3,(H2,17,19,20);1H.
What are the key properties of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 461.23 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).