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

C17H18Cl2F3N3 — CID 22121806

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(C(F)(F)F)ccc2Cl)c1.Cl
InChIInChI=1S/C17H17ClF3N3.ClH/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);1H
InChIKeyYXQRXNIBBPCLTQ-UHFFFAOYSA-N
MW392.25 g/mol
LogP5.43
Rot. Bonds3

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

2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 22121806) has the molecular formula C17H18Cl2F3N3 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID22121806
Molecular FormulaC17H18Cl2F3N3
Molecular Weight392.25 g/mol
Exact Mass391.08
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(C(F)(F)F)ccc2Cl)c1.Cl
InChIInChI=1S/C17H17ClF3N3.ClH/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);1H
InChIKeyYXQRXNIBBPCLTQ-UHFFFAOYSA-N
XLogP5.43
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.25
LogP ≤ 55.43
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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Related Compounds

1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride
CID 22121774
2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 22121786
2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262089
2-(2,5-dichlorophenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 10832457
2-(2-chloro-5-ethylphenyl)-1-(3-iodophenyl)-1-methylguanidine
CID 18751563
2-(2-chloro-3-methylphenyl)-1-(3-ethylphenyl)-1-methylguanidine
CID 54351983
1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride
CID 45261999
2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262094
1-methyl-2-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 18752006
2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262122
2-(2-chloro-5-ethylphenyl)-1-methyl-1-naphthalen-1-ylguanidine
CID 154448676
2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45265207

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 22121806) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cc(C(F)(F)F)ccc2Cl)c1.Cl.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is YXQRXNIBBPCLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3.ClH/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);1H.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 392.25 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 22121806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).