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

C17H18ClF4N3 — CID 22121774

IUPAC1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(C(F)(F)F)ccc2F)c1.Cl
InChIInChI=1S/C17H17F4N3.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
InChIKeyBTAOOHNDRFHIRX-UHFFFAOYSA-N
MW375.80 g/mol
LogP4.91
Rot. Bonds3

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

1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride (PubChem CID 22121774) has the molecular formula C17H18ClF4N3 and a molecular weight of 375.80 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride
PubChem CID22121774
Molecular FormulaC17H18ClF4N3
Molecular Weight375.80 g/mol
Exact Mass375.11
IUPAC Name1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(C(F)(F)F)ccc2F)c1.Cl
InChIInChI=1S/C17H17F4N3.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
InChIKeyBTAOOHNDRFHIRX-UHFFFAOYSA-N
XLogP4.91
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.80
LogP ≤ 54.91
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 1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride?
The IUPAC name of 1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride (CID 22121774) is 1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride?
The canonical SMILES for 1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cc(C(F)(F)F)ccc2F)c1.Cl.
What is the InChIKey of 1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride?
The InChIKey is BTAOOHNDRFHIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3.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 1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride?
1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride has a molecular weight of 375.80 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride is sourced from PubChem (CID 22121774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).