2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride

C19H22Cl2F3N3 — CID 45262089

IUPAC2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(C(F)(F)F)c2Cl)c1.Cl
InChIInChI=1S/C19H21ClF3N3.ClH/c1-4-12-7-6-8-14(9-12)26(3)18(24)25-16-11-13(5-2)10-15(17(16)20)19(21,22)23;/h6-11H,4-5H2,1-3H3,(H2,24,25);1H
InChIKeyWLLWKYFAIHFWBS-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.99
Rot. Bonds4

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

2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45262089) has the molecular formula C19H22Cl2F3N3 and a molecular weight of 420.31 g/mol. Its IUPAC name is 2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45262089
Molecular FormulaC19H22Cl2F3N3
Molecular Weight420.31 g/mol
Exact Mass419.11
IUPAC Name2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(C(F)(F)F)c2Cl)c1.Cl
InChIInChI=1S/C19H21ClF3N3.ClH/c1-4-12-7-6-8-14(9-12)26(3)18(24)25-16-11-13(5-2)10-15(17(16)20)19(21,22)23;/h6-11H,4-5H2,1-3H3,(H2,24,25);1H
InChIKeyWLLWKYFAIHFWBS-UHFFFAOYSA-N
XLogP5.99
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.99
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-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45262089) is 2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(C(F)(F)F)c2Cl)c1.Cl.
What is the InChIKey of 2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is WLLWKYFAIHFWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3.ClH/c1-4-12-7-6-8-14(9-12)26(3)18(24)25-16-11-13(5-2)10-15(17(16)20)19(21,22)23;/h6-11H,4-5H2,1-3H3,(H2,24,25);1H.
What are the key properties of 2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 420.31 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45262089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).