1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

C14H21F3IN3O2 — CID 111073084

IUPAC1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCOc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C14H20F3N3O2.HI/c1-10(9-21-2)20-13(18)19-7-8-22-12-5-3-11(4-6-12)14(15,16)17;/h3-6,10H,7-9H2,1-2H3,(H3,18,19,20);1H
InChIKeyLDDCGYCRWOEEIK-UHFFFAOYSA-N
MW447.24 g/mol
LogP2.64
Rot. Bonds7

About 1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (PubChem CID 111073084) has the molecular formula C14H21F3IN3O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
PubChem CID111073084
Molecular FormulaC14H21F3IN3O2
Molecular Weight447.24 g/mol
Exact Mass447.06
IUPAC Name1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCOc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C14H20F3N3O2.HI/c1-10(9-21-2)20-13(18)19-7-8-22-12-5-3-11(4-6-12)14(15,16)17;/h3-6,10H,7-9H2,1-2H3,(H3,18,19,20);1H
InChIKeyLDDCGYCRWOEEIK-UHFFFAOYSA-N
XLogP2.64
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111089027
2-[2-(3,4-difluorophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111806127
1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073048
N-(1-methoxypropan-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 84603980
1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 111859626
1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111094332
1-(1-methoxypropan-2-yl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049808
2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111060754
2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine
CID 111088989
1-propan-2-yl-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071967
1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111058946
1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine
CID 110921001

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (CID 111073084) is 1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/CCOc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The InChIKey is LDDCGYCRWOEEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2.HI/c1-10(9-21-2)20-13(18)19-7-8-22-12-5-3-11(4-6-12)14(15,16)17;/h3-6,10H,7-9H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide has a molecular weight of 447.24 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111073084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).