1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine

C16H16F3N3 — CID 18751640

IUPAC1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCc1cccc(N/C(N)=N/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H16F3N3/c1-2-11-5-3-7-13(9-11)21-15(20)22-14-8-4-6-12(10-14)16(17,18)19/h3-10H,2H2,1H3,(H3,20,21,22)
InChIKeyYXKOUXLTIXEPAF-UHFFFAOYSA-N
MW307.32 g/mol
LogP4.33
Rot. Bonds3

About 1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine

1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 18751640) has the molecular formula C16H16F3N3 and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID18751640
Molecular FormulaC16H16F3N3
Molecular Weight307.32 g/mol
Exact Mass307.13
IUPAC Name1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCc1cccc(N/C(N)=N/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H16F3N3/c1-2-11-5-3-7-13(9-11)21-15(20)22-14-8-4-6-12(10-14)16(17,18)19/h3-10H,2H2,1H3,(H3,20,21,22)
InChIKeyYXKOUXLTIXEPAF-UHFFFAOYSA-N
XLogP4.33
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 54.33
H-Bond Donors ≤ 52
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-[3-(trifluoromethylsulfanyl)phenyl]guanidine
CID 54391573
2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-ethylphenyl)guanidine
CID 174348474
1-(3-ethylphenyl)-2-(2,4,5-trifluorophenyl)guanidine
CID 139704563
2-tert-butyl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 62378697
2-(2-ethylphenyl)-1-(3-ethylphenyl)guanidine
CID 10587917
2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
CID 174364241
2-(2-ethylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride
CID 45265059
N-(3-ethylphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 23579193
N-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 34280640
1-amino-3-(3-ethylphenyl)-2-phenylguanidine
CID 116512544
3-(trifluoromethyl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
CID 4269086
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine (CID 18751640) is 1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine is CCc1cccc(N/C(N)=N/c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is YXKOUXLTIXEPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3/c1-2-11-5-3-7-13(9-11)21-15(20)22-14-8-4-6-12(10-14)16(17,18)19/h3-10H,2H2,1H3,(H3,20,21,22).
What are the key properties of 1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine?
1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 307.32 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 18751640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).