2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C10H13F3IN3O — CID 110914392

IUPAC2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\N)NCc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C10H12F3N3O.HI/c1-15-9(14)16-6-7-2-4-8(5-3-7)17-10(11,12)13;/h2-5H,6H2,1H3,(H3,14,15,16);1H
InChIKeyGCRPZFLIZMQQQC-UHFFFAOYSA-N
MW375.13 g/mol
LogP2.24
Rot. Bonds3

About 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110914392) has the molecular formula C10H13F3IN3O and a molecular weight of 375.13 g/mol. Its IUPAC name is 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID110914392
Molecular FormulaC10H13F3IN3O
Molecular Weight375.13 g/mol
Exact Mass375.01
IUPAC Name2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\N)NCc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C10H12F3N3O.HI/c1-15-9(14)16-6-7-2-4-8(5-3-7)17-10(11,12)13;/h2-5H,6H2,1H3,(H3,14,15,16);1H
InChIKeyGCRPZFLIZMQQQC-UHFFFAOYSA-N
XLogP2.24
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.13
LogP ≤ 52.24
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

2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598507
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988
N-[4-[[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111598861
2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814467
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110913551
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598436
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598404
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598989
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 110914392) is 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\N)NCc1ccc(OC(F)(F)F)cc1.I.
What is the InChIKey of 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GCRPZFLIZMQQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O.HI/c1-15-9(14)16-6-7-2-4-8(5-3-7)17-10(11,12)13;/h2-5H,6H2,1H3,(H3,14,15,16);1H.
What are the key properties of 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 375.13 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110914392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).