1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C14H20F3N3O — CID 111057700

IUPAC1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCc1ccc(N/C(N)=N/CCCOCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3N3O/c1-2-11-4-6-12(7-5-11)20-13(18)19-8-3-9-21-10-14(15,16)17/h4-7H,2-3,8-10H2,1H3,(H3,18,19,20)
InChIKeyPGFAFWUBCXAXHO-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.94
Rot. Bonds7

About 1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111057700) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111057700
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCc1ccc(N/C(N)=N/CCCOCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3N3O/c1-2-11-4-6-12(7-5-11)20-13(18)19-8-3-9-21-10-14(15,16)17/h4-7H,2-3,8-10H2,1H3,(H3,18,19,20)
InChIKeyPGFAFWUBCXAXHO-UHFFFAOYSA-N
XLogP2.94
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111057700) is 1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCc1ccc(N/C(N)=N/CCCOCC(F)(F)F)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is PGFAFWUBCXAXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-2-11-4-6-12(7-5-11)20-13(18)19-8-3-9-21-10-14(15,16)17/h4-7H,2-3,8-10H2,1H3,(H3,18,19,20).
What are the key properties of 1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 303.33 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111057700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).