1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C16H27FIN3 — CID 110966121

IUPAC1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)(C)c1ccccc1F)NC(C)(C)C.I
InChIInChI=1S/C16H26FN3.HI/c1-15(2,3)20-14(18-6)19-11-16(4,5)12-9-7-8-10-13(12)17;/h7-10H,11H2,1-6H3,(H2,18,19,20);1H
InChIKeyVLBCXWJMFUZQFE-UHFFFAOYSA-N
MW407.32 g/mol
LogP3.68
Rot. Bonds3

About 1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 110966121) has the molecular formula C16H27FIN3 and a molecular weight of 407.32 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID110966121
Molecular FormulaC16H27FIN3
Molecular Weight407.32 g/mol
Exact Mass407.12
IUPAC Name1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)(C)c1ccccc1F)NC(C)(C)C.I
InChIInChI=1S/C16H26FN3.HI/c1-15(2,3)20-14(18-6)19-11-16(4,5)12-9-7-8-10-13(12)17;/h7-10H,11H2,1-6H3,(H2,18,19,20);1H
InChIKeyVLBCXWJMFUZQFE-UHFFFAOYSA-N
XLogP3.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.68
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'}

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Related Compounds

1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111126131
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191889
1-[2-(2-fluorophenyl)-2-methylpropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216031
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940515
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111393000
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111846164
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903725
ethyl 4-[[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327829
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409606
N-[2-(2-fluorophenyl)-2-methylpropyl]-3-methylbutanamide
CID 110442195
1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110967053
N-ethyl-2-(2-fluorophenyl)-2-methylpropan-1-amine
CID 62596416

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 110966121) is 1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC(C)(C)c1ccccc1F)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is VLBCXWJMFUZQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3.HI/c1-15(2,3)20-14(18-6)19-11-16(4,5)12-9-7-8-10-13(12)17;/h7-10H,11H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 407.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110966121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).