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

C17H17Br2ClF3N3 — CID 45262116

IUPAC2-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(Br)cc(C(F)(F)F)c2Br)c1.Cl
InChIInChI=1S/C17H16Br2F3N3.ClH/c1-3-10-5-4-6-12(7-10)25(2)16(23)24-14-9-11(18)8-13(15(14)19)17(20,21)22;/h4-9H,3H2,1-2H3,(H2,23,24);1H
InChIKeyIDOOCPKSFHUJQL-UHFFFAOYSA-N
MW515.60 g/mol
LogP6.30
Rot. Bonds3

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

2-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45262116) has the molecular formula C17H17Br2ClF3N3 and a molecular weight of 515.60 g/mol. Its IUPAC name is 2-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45262116
Molecular FormulaC17H17Br2ClF3N3
Molecular Weight515.60 g/mol
Exact Mass512.94
IUPAC Name2-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(Br)cc(C(F)(F)F)c2Br)c1.Cl
InChIInChI=1S/C17H16Br2F3N3.ClH/c1-3-10-5-4-6-12(7-10)25(2)16(23)24-14-9-11(18)8-13(15(14)19)17(20,21)22;/h4-9H,3H2,1-2H3,(H2,23,24);1H
InChIKeyIDOOCPKSFHUJQL-UHFFFAOYSA-N
XLogP6.30
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 56.30
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-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 2-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45262116) is 2-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cc(Br)cc(C(F)(F)F)c2Br)c1.Cl.
What is the InChIKey of 2-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is IDOOCPKSFHUJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2F3N3.ClH/c1-3-10-5-4-6-12(7-10)25(2)16(23)24-14-9-11(18)8-13(15(14)19)17(20,21)22;/h4-9H,3H2,1-2H3,(H2,23,24);1H.
What are the key properties of 2-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
2-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 515.60 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45262116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).