1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine

C13H17F2N3O — CID 111806160

IUPAC1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCOc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2N3O/c1-9(2)8-18-13(16)17-5-6-19-10-3-4-11(14)12(15)7-10/h3-4,7H,1,5-6,8H2,2H3,(H3,16,17,18)
InChIKeyMILJJXNHHNZYEU-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.82
Rot. Bonds6

About 1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine

1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111806160) has the molecular formula C13H17F2N3O and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111806160
Molecular FormulaC13H17F2N3O
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCOc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2N3O/c1-9(2)8-18-13(16)17-5-6-19-10-3-4-11(14)12(15)7-10/h3-4,7H,1,5-6,8H2,2H3,(H3,16,17,18)
InChIKeyMILJJXNHHNZYEU-UHFFFAOYSA-N
XLogP1.82
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.82
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028471
1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111578642
1-[2-(3,4-difluorophenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 111107606
1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111079714
1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806182
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111099443
3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride
CID 120500595
(2S,4S)-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631586
trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125154161
1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine
CID 75532358
4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride
CID 119320552
1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111088227

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine (CID 111806160) is 1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCOc1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is MILJJXNHHNZYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O/c1-9(2)8-18-13(16)17-5-6-19-10-3-4-11(14)12(15)7-10/h3-4,7H,1,5-6,8H2,2H3,(H3,16,17,18).
What are the key properties of 1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine?
1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 269.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111806160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).