2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride

C17H17Br2ClF3N3O — CID 45265053

IUPAC2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(Br)cc(OC(F)(F)F)c2Br)c1.Cl
InChIInChI=1S/C17H16Br2F3N3O.ClH/c1-3-10-5-4-6-12(7-10)25(2)16(23)24-13-8-11(18)9-14(15(13)19)26-17(20,21)22;/h4-9H,3H2,1-2H3,(H2,23,24);1H
InChIKeyCZBGXTFWKSLVIS-UHFFFAOYSA-N
MW531.60 g/mol
LogP6.18
Rot. Bonds4

About 2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride

2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45265053) has the molecular formula C17H17Br2ClF3N3O and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45265053
Molecular FormulaC17H17Br2ClF3N3O
Molecular Weight531.60 g/mol
Exact Mass528.94
IUPAC Name2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(Br)cc(OC(F)(F)F)c2Br)c1.Cl
InChIInChI=1S/C17H16Br2F3N3O.ClH/c1-3-10-5-4-6-12(7-10)25(2)16(23)24-13-8-11(18)9-14(15(13)19)26-17(20,21)22;/h4-9H,3H2,1-2H3,(H2,23,24);1H
InChIKeyCZBGXTFWKSLVIS-UHFFFAOYSA-N
XLogP6.18
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45265053) is 2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cc(Br)cc(OC(F)(F)F)c2Br)c1.Cl.
What is the InChIKey of 2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is CZBGXTFWKSLVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2F3N3O.ClH/c1-3-10-5-4-6-12(7-10)25(2)16(23)24-13-8-11(18)9-14(15(13)19)26-17(20,21)22;/h4-9H,3H2,1-2H3,(H2,23,24);1H.
What are the key properties of 2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 531.60 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45265053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).