1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide

C14H21F3IN3O — CID 110925746

IUPAC1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCCNC(=NCCc1ccc(OC(F)(F)F)cc1)NCC.I
InChIInChI=1S/C14H20F3N3O.HI/c1-3-18-13(19-4-2)20-10-9-11-5-7-12(8-6-11)21-14(15,16)17;/h5-8H,3-4,9-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyPRQFTBSYUZUBRP-UHFFFAOYSA-N
MW431.24 g/mol
LogP3.32
Rot. Bonds6

About 1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide

1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 110925746) has the molecular formula C14H21F3IN3O and a molecular weight of 431.24 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
PubChem CID110925746
Molecular FormulaC14H21F3IN3O
Molecular Weight431.24 g/mol
Exact Mass431.07
IUPAC Name1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCCNC(=NCCc1ccc(OC(F)(F)F)cc1)NCC.I
InChIInChI=1S/C14H20F3N3O.HI/c1-3-18-13(19-4-2)20-10-9-11-5-7-12(8-6-11)21-14(15,16)17;/h5-8H,3-4,9-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyPRQFTBSYUZUBRP-UHFFFAOYSA-N
XLogP3.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111700342
1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 136921127
1,3-diethyl-2-(2-phenylethyl)guanidine
CID 110913976
N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735168
1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001632
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179113
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111522793
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111672430
1-cyclopropyl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110987715
1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110943049
ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate
CID 111465812

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (CID 110925746) is 1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is CCNC(=NCCc1ccc(OC(F)(F)F)cc1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is PRQFTBSYUZUBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O.HI/c1-3-18-13(19-4-2)20-10-9-11-5-7-12(8-6-11)21-14(15,16)17;/h5-8H,3-4,9-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 431.24 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110925746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).