1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea

C11H13ClF3N3O2 — CID 71994502

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
SMILESCCNC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H13ClF3N3O2/c1-2-16-10(19)17-3-4-20-9-8(12)5-7(6-18-9)11(13,14)15/h5-6H,2-4H2,1H3,(H2,16,17,19)
InChIKeyXLIMAZOKFQMJGH-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.45
Rot. Bonds5

About 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea (PubChem CID 71994502) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
PubChem CID71994502
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
SMILESCCNC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H13ClF3N3O2/c1-2-16-10(19)17-3-4-20-9-8(12)5-7(6-18-9)11(13,14)15/h5-6H,2-4H2,1H3,(H2,16,17,19)
InChIKeyXLIMAZOKFQMJGH-UHFFFAOYSA-N
XLogP2.45
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
CID 122003521
2-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]acetamide;dihydrochloride
CID 119893779
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111667107
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893789
3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
CID 111667142
4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893797
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111667045
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119893774
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-iodobenzamide
CID 74767005
tert-butyl N-[2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]-2-oxoethyl]carbamate
CID 71909048
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide
CID 142503835

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea (CID 71994502) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea is CCNC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea?
The InChIKey is XLIMAZOKFQMJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2/c1-2-16-10(19)17-3-4-20-9-8(12)5-7(6-18-9)11(13,14)15/h5-6H,2-4H2,1H3,(H2,16,17,19).
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea has a molecular weight of 311.69 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea is sourced from PubChem (CID 71994502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).