1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C12H15F3IN7 — CID 120603215

IUPAC1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCn1nnc(CN/C(N)=N/Cc2cccc(C(F)(F)F)c2)n1.I
InChIInChI=1S/C12H14F3N7.HI/c1-22-20-10(19-21-22)7-18-11(16)17-6-8-3-2-4-9(5-8)12(13,14)15;/h2-5H,6-7H2,1H3,(H3,16,17,18);1H
InChIKeyDFLDGHGHFLBMFU-UHFFFAOYSA-N
MW441.20 g/mol
LogP1.45
Rot. Bonds4

About 1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 120603215) has the molecular formula C12H15F3IN7 and a molecular weight of 441.20 g/mol. Its IUPAC name is 1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID120603215
Molecular FormulaC12H15F3IN7
Molecular Weight441.20 g/mol
Exact Mass441.04
IUPAC Name1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCn1nnc(CN/C(N)=N/Cc2cccc(C(F)(F)F)c2)n1.I
InChIInChI=1S/C12H14F3N7.HI/c1-22-20-10(19-21-22)7-18-11(16)17-6-8-3-2-4-9(5-8)12(13,14)15;/h2-5H,6-7H2,1H3,(H3,16,17,18);1H
InChIKeyDFLDGHGHFLBMFU-UHFFFAOYSA-N
XLogP1.45
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.20
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 122097565
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 119140939
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120580620
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
N-methyl-2-(2-methyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 107048370
1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 122099445
(1R)-2,2-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 124626248
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268271
(1R)-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 99840996

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 120603215) is 1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is Cn1nnc(CN/C(N)=N/Cc2cccc(C(F)(F)F)c2)n1.I.
What is the InChIKey of 1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DFLDGHGHFLBMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N7.HI/c1-22-20-10(19-21-22)7-18-11(16)17-6-8-3-2-4-9(5-8)12(13,14)15;/h2-5H,6-7H2,1H3,(H3,16,17,18);1H.
What are the key properties of 1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 441.20 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 120603215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).