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

C12H16F3N3O — CID 110914988

IUPAC1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESN/C(=N\CCCOCC(F)(F)F)Nc1ccccc1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)9-19-8-4-7-17-11(16)18-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H3,16,17,18)
InChIKeyGASXBOFOOMZBNO-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.38
Rot. Bonds6

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

1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 110914988) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID110914988
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESN/C(=N\CCCOCC(F)(F)F)Nc1ccccc1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)9-19-8-4-7-17-11(16)18-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H3,16,17,18)
InChIKeyGASXBOFOOMZBNO-UHFFFAOYSA-N
XLogP2.38
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.38
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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Related Compounds

1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057658
1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 95761516
1-phenyl-2-(3-phenylpropyl)guanidine
CID 62362092
2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111803609
2-[4-(4-fluorophenoxy)butyl]-1-phenylguanidine
CID 110925211
1-(3-ethylphenyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018549
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
2-dodecyl-1-phenylguanidine
CID 101076594
2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111074342
1-phenyl-2-(2-sulfanylethyl)guanidine
CID 27742
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
1-(4-ethylphenyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111035813

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 110914988) is 1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is N/C(=N\CCCOCC(F)(F)F)Nc1ccccc1.
What is the InChIKey of 1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is GASXBOFOOMZBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)9-19-8-4-7-17-11(16)18-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H3,16,17,18).
What are the key properties of 1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 275.27 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 110914988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).