1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine

C11H16F2N4O2 — CID 116513092

IUPAC1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\NN)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C11H16F2N4O2/c1-18-7-6-15-11(17-14)16-8-2-4-9(5-3-8)19-10(12)13/h2-5,10H,6-7,14H2,1H3,(H2,15,16,17)
InChIKeyKQYTUMUPQDVGBC-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.17
Rot. Bonds6

About 1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine

1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine (PubChem CID 116513092) has the molecular formula C11H16F2N4O2 and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine
PubChem CID116513092
Molecular FormulaC11H16F2N4O2
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Name1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\NN)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C11H16F2N4O2/c1-18-7-6-15-11(17-14)16-8-2-4-9(5-3-8)19-10(12)13/h2-5,10H,6-7,14H2,1H3,(H2,15,16,17)
InChIKeyKQYTUMUPQDVGBC-UHFFFAOYSA-N
XLogP1.17
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-butyl-3-(4-methoxyphenyl)guanidine
CID 116511366
1-amino-2-(1-methoxypropan-2-yl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 116512716
1-amino-2-(3-ethoxypropyl)-3-(4-propoxyphenyl)guanidine
CID 116513647
1-amino-3-(3-fluoro-4-methoxyphenyl)-2-(3-methoxypropyl)guanidine
CID 116513187
N-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119676558
1-amino-3-(4-chloro-2-fluorophenyl)-2-(2-methoxyethyl)guanidine
CID 116514806
1-amino-3-(3-fluoro-2-iodophenyl)-2-(2-methoxyethyl)guanidine
CID 114261793
1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine
CID 116511165
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine
CID 116513750
1-amino-3-(4-ethoxyphenyl)-2-ethylguanidine
CID 116511523
1-amino-3-(3-bromo-4-chlorophenyl)-2-(3-methoxypropyl)guanidine
CID 116515767

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine (CID 116513092) is 1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine is COCC/N=C(\NN)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine?
The InChIKey is KQYTUMUPQDVGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O2/c1-18-7-6-15-11(17-14)16-8-2-4-9(5-3-8)19-10(12)13/h2-5,10H,6-7,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine?
1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine has a molecular weight of 274.27 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine is sourced from PubChem (CID 116513092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).