1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine

C18H20F3N3 — CID 111786979

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCCc1ccc(F)cc1F
InChIInChI=1S/C18H20F3N3/c1-22-18(23-9-7-13-3-2-4-15(19)11-13)24-10-8-14-5-6-16(20)12-17(14)21/h2-6,11-12H,7-10H2,1H3,(H2,22,23,24)
InChIKeyWQYQJVIVZHFBGU-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.05
Rot. Bonds6

About 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine

1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111786979) has the molecular formula C18H20F3N3 and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111786979
Molecular FormulaC18H20F3N3
Molecular Weight335.37 g/mol
Exact Mass335.16
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCCc1ccc(F)cc1F
InChIInChI=1S/C18H20F3N3/c1-22-18(23-9-7-13-3-2-4-15(19)11-13)24-10-8-14-5-6-16(20)12-17(14)21/h2-6,11-12H,7-10H2,1H3,(H2,22,23,24)
InChIKeyWQYQJVIVZHFBGU-UHFFFAOYSA-N
XLogP3.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786978
1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111546324
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111548586
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111394843
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111782064
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394951
1-(2-ethylbutyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111778895
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (CID 111786979) is 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1cccc(F)c1)NCCc1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is WQYQJVIVZHFBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3/c1-22-18(23-9-7-13-3-2-4-15(19)11-13)24-10-8-14-5-6-16(20)12-17(14)21/h2-6,11-12H,7-10H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 335.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111786979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).