1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C11H12F6IN3O — CID 111800799

IUPAC1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCC(F)(F)F)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H11F6N3O.HI/c12-10(13,14)5-6-19-9(18)20-7-1-3-8(4-2-7)21-11(15,16)17;/h1-4H,5-6H2,(H3,18,19,20);1H
InChIKeyQZKORBCOHUNQEE-UHFFFAOYSA-N
MW443.13 g/mol
LogP3.88
Rot. Bonds4

About 1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111800799) has the molecular formula C11H12F6IN3O and a molecular weight of 443.13 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111800799
Molecular FormulaC11H12F6IN3O
Molecular Weight443.13 g/mol
Exact Mass442.99
IUPAC Name1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCC(F)(F)F)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H11F6N3O.HI/c12-10(13,14)5-6-19-9(18)20-7-1-3-8(4-2-7)21-11(15,16)17;/h1-4H,5-6H2,(H3,18,19,20);1H
InChIKeyQZKORBCOHUNQEE-UHFFFAOYSA-N
XLogP3.88
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.13
LogP ≤ 53.88
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-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111057011
2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111031568
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111057012

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111800799) is 1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is I.N/C(=N\CCC(F)(F)F)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is QZKORBCOHUNQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6N3O.HI/c12-10(13,14)5-6-19-9(18)20-7-1-3-8(4-2-7)21-11(15,16)17;/h1-4H,5-6H2,(H3,18,19,20);1H.
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 443.13 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111800799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).