1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C18H21F3IN3O — CID 111048065

IUPAC1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2cccc(OCC(F)(F)F)c2)c1.I
InChIInChI=1S/C18H20F3N3O.HI/c1-2-13-5-3-7-15(9-13)24-17(22)23-11-14-6-4-8-16(10-14)25-12-18(19,20)21;/h3-10H,2,11-12H2,1H3,(H3,22,23,24);1H
InChIKeyXPBZTOWVFMFRQY-UHFFFAOYSA-N
MW479.28 g/mol
LogP4.73
Rot. Bonds6

About 1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111048065) has the molecular formula C18H21F3IN3O and a molecular weight of 479.28 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111048065
Molecular FormulaC18H21F3IN3O
Molecular Weight479.28 g/mol
Exact Mass479.07
IUPAC Name1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2cccc(OCC(F)(F)F)c2)c1.I
InChIInChI=1S/C18H20F3N3O.HI/c1-2-13-5-3-7-15(9-13)24-17(22)23-11-14-6-4-8-16(10-14)25-12-18(19,20)21;/h3-10H,2,11-12H2,1H3,(H3,22,23,24);1H
InChIKeyXPBZTOWVFMFRQY-UHFFFAOYSA-N
XLogP4.73
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 54.73
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-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048024
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-[3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801752
1-(3-chloro-4-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048091
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634
1-(3-ethylphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111047987
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
1-(3-methylphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072818
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111097978
2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111079208
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111097979
1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111076988

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111048065) is 1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2cccc(OCC(F)(F)F)c2)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XPBZTOWVFMFRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O.HI/c1-2-13-5-3-7-15(9-13)24-17(22)23-11-14-6-4-8-16(10-14)25-12-18(19,20)21;/h3-10H,2,11-12H2,1H3,(H3,22,23,24);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 479.28 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111048065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).