1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C16H22F3N3O2 — CID 49117261

IUPAC1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCCOCc1ccccc1NC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H22F3N3O2/c1-2-24-10-12-5-3-4-6-14(12)21-15(23)20-13-7-8-22(9-13)11-16(17,18)19/h3-6,13H,2,7-11H2,1H3,(H2,20,21,23)
InChIKeyTVEWPLGLTFSABK-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.98
Rot. Bonds6

About 1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 49117261) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID49117261
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCCOCc1ccccc1NC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H22F3N3O2/c1-2-24-10-12-5-3-4-6-14(12)21-15(23)20-13-7-8-22(9-13)11-16(17,18)19/h3-6,13H,2,7-11H2,1H3,(H2,20,21,23)
InChIKeyTVEWPLGLTFSABK-UHFFFAOYSA-N
XLogP2.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 49117261) is 1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is CCOCc1ccccc1NC(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is TVEWPLGLTFSABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-2-24-10-12-5-3-4-6-14(12)21-15(23)20-13-7-8-22(9-13)11-16(17,18)19/h3-6,13H,2,7-11H2,1H3,(H2,20,21,23).
What are the key properties of 1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 345.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethoxymethyl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 49117261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).