1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C16H25F3IN3O — CID 111097702

IUPAC1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccc(OC(C)C)cc1C(F)(F)F.I
InChIInChI=1S/C16H24F3N3O.HI/c1-4-5-8-21-15(20)22-10-12-6-7-13(23-11(2)3)9-14(12)16(17,18)19;/h6-7,9,11H,4-5,8,10H2,1-3H3,(H3,20,21,22);1H
InChIKeyWAORMRWZSAAXJD-UHFFFAOYSA-N
MW459.29 g/mol
LogP4.32
Rot. Bonds7

About 1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111097702) has the molecular formula C16H25F3IN3O and a molecular weight of 459.29 g/mol. Its IUPAC name is 1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111097702
Molecular FormulaC16H25F3IN3O
Molecular Weight459.29 g/mol
Exact Mass459.10
IUPAC Name1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccc(OC(C)C)cc1C(F)(F)F.I
InChIInChI=1S/C16H24F3N3O.HI/c1-4-5-8-21-15(20)22-10-12-6-7-13(23-11(2)3)9-14(12)16(17,18)19;/h6-7,9,11H,4-5,8,10H2,1-3H3,(H3,20,21,22);1H
InChIKeyWAORMRWZSAAXJD-UHFFFAOYSA-N
XLogP4.32
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111097702) is 1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCCCN/C(N)=N/Cc1ccc(OC(C)C)cc1C(F)(F)F.I.
What is the InChIKey of 1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WAORMRWZSAAXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O.HI/c1-4-5-8-21-15(20)22-10-12-6-7-13(23-11(2)3)9-14(12)16(17,18)19;/h6-7,9,11H,4-5,8,10H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 459.29 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111097702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).