1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

C14H18ClF3N4O3S — CID 111772370

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCCOc1ncc(C(F)(F)F)cc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClF3N4O3S/c1-19-13(22-10-2-5-26(23,24)8-10)20-3-4-25-12-11(15)6-9(7-21-12)14(16,17)18/h6-7,10H,2-5,8H2,1H3,(H2,19,20,22)
InChIKeyWIMATNOIUNOACH-UHFFFAOYSA-N
MW414.84 g/mol
LogP1.48
Rot. Bonds5

About 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111772370) has the molecular formula C14H18ClF3N4O3S and a molecular weight of 414.84 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111772370
Molecular FormulaC14H18ClF3N4O3S
Molecular Weight414.84 g/mol
Exact Mass414.07
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCCOc1ncc(C(F)(F)F)cc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClF3N4O3S/c1-19-13(22-10-2-5-26(23,24)8-10)20-3-4-25-12-11(15)6-9(7-21-12)14(16,17)18/h6-7,10H,2-5,8H2,1H3,(H2,19,20,22)
InChIKeyWIMATNOIUNOACH-UHFFFAOYSA-N
XLogP1.48
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111771267
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111667045
1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140957
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119138303
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111827697
1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111140956
2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111141285
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119138302
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 28548311
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111142228
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111667150
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119893774

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111772370) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(\NCCOc1ncc(C(F)(F)F)cc1Cl)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is WIMATNOIUNOACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N4O3S/c1-19-13(22-10-2-5-26(23,24)8-10)20-3-4-25-12-11(15)6-9(7-21-12)14(16,17)18/h6-7,10H,2-5,8H2,1H3,(H2,19,20,22).
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 414.84 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111772370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).