2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine

C11H15F2N3O2 — CID 110928047

IUPAC2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
SMILESCOc1ccc(CCN=C(N)N)cc1OC(F)F
InChIInChI=1S/C11H15F2N3O2/c1-17-8-3-2-7(4-5-16-11(14)15)6-9(8)18-10(12)13/h2-3,6,10H,4-5H2,1H3,(H4,14,15,16)
InChIKeyOMRRGZNMLNYKBQ-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.11
Rot. Bonds6

About 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine

2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine (PubChem CID 110928047) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
PubChem CID110928047
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
SMILESCOc1ccc(CCN=C(N)N)cc1OC(F)F
InChIInChI=1S/C11H15F2N3O2/c1-17-8-3-2-7(4-5-16-11(14)15)6-9(8)18-10(12)13/h2-3,6,10H,4-5H2,1H3,(H4,14,15,16)
InChIKeyOMRRGZNMLNYKBQ-UHFFFAOYSA-N
XLogP1.11
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.11
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'}

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Related Compounds

2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,3-diethylguanidine
CID 110928049
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111096797
2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine
CID 59851874
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine
CID 112518697
5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
CID 114193865
2-[3-(difluoromethoxy)-4-methoxyphenyl]-N-methylethanamine
CID 64867479
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922200
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride
CID 11358539
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111051766
N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]propan-2-amine
CID 64866198

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine?
The IUPAC name of 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine (CID 110928047) is 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine?
The canonical SMILES for 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine is COc1ccc(CCN=C(N)N)cc1OC(F)F.
What is the InChIKey of 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine?
The InChIKey is OMRRGZNMLNYKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c1-17-8-3-2-7(4-5-16-11(14)15)6-9(8)18-10(12)13/h2-3,6,10H,4-5H2,1H3,(H4,14,15,16).
What are the key properties of 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine?
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine has a molecular weight of 259.26 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine is sourced from PubChem (CID 110928047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).