2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine

C17H17BrF3N3 — CID 10834804

IUPAC2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(C(F)(F)F)ccc2Br)c1
InChIInChI=1S/C17H17BrF3N3/c1-3-11-5-4-6-13(9-11)24(2)16(22)23-15-10-12(17(19,20)21)7-8-14(15)18/h4-10H,3H2,1-2H3,(H2,22,23)
InChIKeyFNACEDAGQAIHJN-UHFFFAOYSA-N
MW400.24 g/mol
LogP5.11
Rot. Bonds3

About 2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine

2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine (PubChem CID 10834804) has the molecular formula C17H17BrF3N3 and a molecular weight of 400.24 g/mol. Its IUPAC name is 2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine.

Molecular Properties

Compound Name2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine
PubChem CID10834804
Molecular FormulaC17H17BrF3N3
Molecular Weight400.24 g/mol
Exact Mass399.06
IUPAC Name2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(C(F)(F)F)ccc2Br)c1
InChIInChI=1S/C17H17BrF3N3/c1-3-11-5-4-6-13(9-11)24(2)16(22)23-15-10-12(17(19,20)21)7-8-14(15)18/h4-10H,3H2,1-2H3,(H2,22,23)
InChIKeyFNACEDAGQAIHJN-UHFFFAOYSA-N
XLogP5.11
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.24
LogP ≤ 55.11
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 2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine?
The IUPAC name of 2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine (CID 10834804) is 2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine.
What is the SMILES notation for 2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine?
The canonical SMILES for 2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine is CCc1cccc(N(C)/C(N)=N/c2cc(C(F)(F)F)ccc2Br)c1.
What is the InChIKey of 2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine?
The InChIKey is FNACEDAGQAIHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3/c1-3-11-5-4-6-13(9-11)24(2)16(22)23-15-10-12(17(19,20)21)7-8-14(15)18/h4-10H,3H2,1-2H3,(H2,22,23).
What are the key properties of 2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine?
2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine has a molecular weight of 400.24 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine is sourced from PubChem (CID 10834804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).