1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine

C20H18F3N3 — CID 18752246

IUPAC1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine
SMILESCCc1c(F)cc(F)c(N(C)/C(N)=N/c2cccc3ccccc23)c1F
InChIInChI=1S/C20H18F3N3/c1-3-13-15(21)11-16(22)19(18(13)23)26(2)20(24)25-17-10-6-8-12-7-4-5-9-14(12)17/h4-11H,3H2,1-2H3,(H2,24,25)
InChIKeyDPKREPVDXHYEQG-UHFFFAOYSA-N
MW357.38 g/mol
LogP4.90
Rot. Bonds3

About 1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine

1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine (PubChem CID 18752246) has the molecular formula C20H18F3N3 and a molecular weight of 357.38 g/mol. Its IUPAC name is 1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine.

Molecular Properties

Compound Name1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine
PubChem CID18752246
Molecular FormulaC20H18F3N3
Molecular Weight357.38 g/mol
Exact Mass357.15
IUPAC Name1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine
SMILESCCc1c(F)cc(F)c(N(C)/C(N)=N/c2cccc3ccccc23)c1F
InChIInChI=1S/C20H18F3N3/c1-3-13-15(21)11-16(22)19(18(13)23)26(2)20(24)25-17-10-6-8-12-7-4-5-9-14(12)17/h4-11H,3H2,1-2H3,(H2,24,25)
InChIKeyDPKREPVDXHYEQG-UHFFFAOYSA-N
XLogP4.90
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 54.90
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine?
The IUPAC name of 1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine (CID 18752246) is 1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine.
What is the SMILES notation for 1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine?
The canonical SMILES for 1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine is CCc1c(F)cc(F)c(N(C)/C(N)=N/c2cccc3ccccc23)c1F.
What is the InChIKey of 1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine?
The InChIKey is DPKREPVDXHYEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3/c1-3-13-15(21)11-16(22)19(18(13)23)26(2)20(24)25-17-10-6-8-12-7-4-5-9-14(12)17/h4-11H,3H2,1-2H3,(H2,24,25).
What are the key properties of 1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine?
1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine has a molecular weight of 357.38 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2,4,6-trifluorophenyl)-1-methyl-2-naphthalen-1-ylguanidine is sourced from PubChem (CID 18752246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).