2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C9H12F2IN3O — CID 110930301

IUPAC2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.NC(N)=NCc1cccc(OC(F)F)c1
InChIInChI=1S/C9H11F2N3O.HI/c10-8(11)15-7-3-1-2-6(4-7)5-14-9(12)13;/h1-4,8H,5H2,(H4,12,13,14);1H
InChIKeyRRPFYAJZYHUGEE-UHFFFAOYSA-N
MW343.12 g/mol
LogP1.68
Rot. Bonds4

About 2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide

2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110930301) has the molecular formula C9H12F2IN3O and a molecular weight of 343.12 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID110930301
Molecular FormulaC9H12F2IN3O
Molecular Weight343.12 g/mol
Exact Mass343.00
IUPAC Name2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.NC(N)=NCc1cccc(OC(F)F)c1
InChIInChI=1S/C9H11F2N3O.HI/c10-8(11)15-7-3-1-2-6(4-7)5-14-9(12)13;/h1-4,8H,5H2,(H4,12,13,14);1H
InChIKeyRRPFYAJZYHUGEE-UHFFFAOYSA-N
XLogP1.68
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 51.68
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-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111093283
N'-[[3-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111093347
2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 110915540
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111093267
[3-(difluoromethoxy)phenyl]methanol
CID 2736994
2-[(3-fluorophenyl)methyl]guanidine
CID 14963573
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111093341
2-[3-(difluoromethoxy)phenyl]ethanamine
CID 45091388
2-[(3-chlorophenyl)methyl]guanidine;hydroiodide
CID 167747614
1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110953456
bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid
CID 43810780
N-[[3-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 117281301

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 110930301) is 2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide is I.NC(N)=NCc1cccc(OC(F)F)c1.
What is the InChIKey of 2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RRPFYAJZYHUGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O.HI/c10-8(11)15-7-3-1-2-6(4-7)5-14-9(12)13;/h1-4,8H,5H2,(H4,12,13,14);1H.
What are the key properties of 2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 343.12 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110930301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).