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

C14H20F3N3O — CID 95761516

IUPAC1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC[C@H](N/C(N)=N/CCCOCC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H20F3N3O/c1-11(12-6-3-2-4-7-12)20-13(18)19-8-5-9-21-10-14(15,16)17/h2-4,6-7,11H,5,8-10H2,1H3,(H3,18,19,20)/t11-/m0/s1
InChIKeyVRRIZBMWNZHAIR-NSHDSACASA-N
MW303.33 g/mol
LogP2.62
Rot. Bonds7

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

1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 95761516) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID95761516
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC[C@H](N/C(N)=N/CCCOCC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H20F3N3O/c1-11(12-6-3-2-4-7-12)20-13(18)19-8-5-9-21-10-14(15,16)17/h2-4,6-7,11H,5,8-10H2,1H3,(H3,18,19,20)/t11-/m0/s1
InChIKeyVRRIZBMWNZHAIR-NSHDSACASA-N
XLogP2.62
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 ≤ 52.62
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-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110914988
1-(1-phenylethyl)-2-propylguanidine
CID 62361721
2-[3-(2-phenylmethoxyethoxy)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 110018543
1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057658
2-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 104845241
1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111035718
N-ethyl-2-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 104845499
N-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 61491100
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(1-phenylethyl)guanidine
CID 110949254
1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057677
2-(4-ethoxybutyl)-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948324
2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111027093

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 95761516) is 1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C[C@H](N/C(N)=N/CCCOCC(F)(F)F)c1ccccc1.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is VRRIZBMWNZHAIR-NSHDSACASA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-11(12-6-3-2-4-7-12)20-13(18)19-8-5-9-21-10-14(15,16)17/h2-4,6-7,11H,5,8-10H2,1H3,(H3,18,19,20)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 303.33 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 95761516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).