1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine

C17H17ClF3N3 — CID 22120115

IUPAC1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCc1ccc(Cl)c(N(/C(N)=N/C)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17ClF3N3/c1-3-11-7-8-14(18)15(9-11)24(16(22)23-2)13-6-4-5-12(10-13)17(19,20)21/h4-10H,3H2,1-2H3,(H2,22,23)
InChIKeyDPMJYUMKJNWGQA-UHFFFAOYSA-N
MW355.79 g/mol
LogP5.00
Rot. Bonds3

About 1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine

1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 22120115) has the molecular formula C17H17ClF3N3 and a molecular weight of 355.79 g/mol. Its IUPAC name is 1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID22120115
Molecular FormulaC17H17ClF3N3
Molecular Weight355.79 g/mol
Exact Mass355.11
IUPAC Name1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCc1ccc(Cl)c(N(/C(N)=N/C)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17ClF3N3/c1-3-11-7-8-14(18)15(9-11)24(16(22)23-2)13-6-4-5-12(10-13)17(19,20)21/h4-10H,3H2,1-2H3,(H2,22,23)
InChIKeyDPMJYUMKJNWGQA-UHFFFAOYSA-N
XLogP5.00
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.79
LogP ≤ 55.00
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-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine (CID 22120115) is 1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine is CCc1ccc(Cl)c(N(/C(N)=N/C)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is DPMJYUMKJNWGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3/c1-3-11-7-8-14(18)15(9-11)24(16(22)23-2)13-6-4-5-12(10-13)17(19,20)21/h4-10H,3H2,1-2H3,(H2,22,23).
What are the key properties of 1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine?
1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 355.79 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 22120115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).