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

C14H21F3IN3O2 — CID 111814717

IUPAC1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOC(C)(C)CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C14H20F3N3O2.HI/c1-13(2,21-3)9-20-12(18)19-8-10-4-6-11(7-5-10)22-14(15,16)17;/h4-7H,8-9H2,1-3H3,(H3,18,19,20);1H
InChIKeyOPRPNXSITSPWOZ-UHFFFAOYSA-N
MW447.24 g/mol
LogP3.03
Rot. Bonds6

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

1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111814717) has the molecular formula C14H21F3IN3O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111814717
Molecular FormulaC14H21F3IN3O2
Molecular Weight447.24 g/mol
Exact Mass447.06
IUPAC Name1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOC(C)(C)CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C14H20F3N3O2.HI/c1-13(2,21-3)9-20-12(18)19-8-10-4-6-11(7-5-10)22-14(15,16)17;/h4-7H,8-9H2,1-3H3,(H3,18,19,20);1H
InChIKeyOPRPNXSITSPWOZ-UHFFFAOYSA-N
XLogP3.03
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
tert-butyl N-[2-methyl-1-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111757784
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111597827
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597828
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597986
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599690
2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 139746208
1-(2-oxo-2-piperidin-1-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598752
1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599888
N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597740
1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599059

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111814717) is 1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is COC(C)(C)CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1.I.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OPRPNXSITSPWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2.HI/c1-13(2,21-3)9-20-12(18)19-8-10-4-6-11(7-5-10)22-14(15,16)17;/h4-7H,8-9H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 447.24 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111814717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).