1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C16H17F3IN3 — CID 111026700

IUPAC1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccc(C(F)(F)F)c2)cc1.I
InChIInChI=1S/C16H16F3N3.HI/c1-11-5-7-14(8-6-11)22-15(20)21-10-12-3-2-4-13(9-12)16(17,18)19;/h2-9H,10H2,1H3,(H3,20,21,22);1H
InChIKeyRKRTYPBWVXTFBV-UHFFFAOYSA-N
MW435.23 g/mol
LogP4.56
Rot. Bonds3

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

1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111026700) has the molecular formula C16H17F3IN3 and a molecular weight of 435.23 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111026700
Molecular FormulaC16H17F3IN3
Molecular Weight435.23 g/mol
Exact Mass435.04
IUPAC Name1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccc(C(F)(F)F)c2)cc1.I
InChIInChI=1S/C16H16F3N3.HI/c1-11-5-7-14(8-6-11)22-15(20)21-10-12-3-2-4-13(9-12)16(17,18)19;/h2-9H,10H2,1H3,(H3,20,21,22);1H
InChIKeyRKRTYPBWVXTFBV-UHFFFAOYSA-N
XLogP4.56
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 54.56
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-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]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-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024216
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111051065
1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111096661
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-methylphenyl)guanidine
CID 111816282
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061602
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077664
1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023341
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111026700) is 1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2cccc(C(F)(F)F)c2)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RKRTYPBWVXTFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3.HI/c1-11-5-7-14(8-6-11)22-15(20)21-10-12-3-2-4-13(9-12)16(17,18)19;/h2-9H,10H2,1H3,(H3,20,21,22);1H.
What are the key properties of 1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 435.23 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111026700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).