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

C14H19F4N3O — CID 111877455

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCc1cccc(F)c1
InChIInChI=1S/C14H19F4N3O/c1-19-13(20-6-3-7-22-10-14(16,17)18)21-9-11-4-2-5-12(15)8-11/h2,4-5,8H,3,6-7,9-10H2,1H3,(H2,19,20,21)
InChIKeyLTTCEVKOEAUNBU-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.46
Rot. Bonds7

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

1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111877455) has the molecular formula C14H19F4N3O and a molecular weight of 321.32 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111877455
Molecular FormulaC14H19F4N3O
Molecular Weight321.32 g/mol
Exact Mass321.15
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCc1cccc(F)c1
InChIInChI=1S/C14H19F4N3O/c1-19-13(20-6-3-7-22-10-14(16,17)18)21-9-11-4-2-5-12(15)8-11/h2,4-5,8H,3,6-7,9-10H2,1H3,(H2,19,20,21)
InChIKeyLTTCEVKOEAUNBU-UHFFFAOYSA-N
XLogP2.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.46
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-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111396350
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417421
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111396529
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111131176
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111876046
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111224999
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111395072
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111264723
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111131175
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111877925
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111877455) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(\NCCCOCC(F)(F)F)NCc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is LTTCEVKOEAUNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4N3O/c1-19-13(20-6-3-7-22-10-14(16,17)18)21-9-11-4-2-5-12(15)8-11/h2,4-5,8H,3,6-7,9-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 321.32 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111877455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).