1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone

C14H16F3NO3 — CID 71996858

IUPAC1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
SMILESO=C(COc1ccc(OCC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)10-21-12-5-3-11(4-6-12)20-9-13(19)18-7-1-2-8-18/h3-6H,1-2,7-10H2
InChIKeyAVJJAUUMRQASEX-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.63
Rot. Bonds5

About 1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone

1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone (PubChem CID 71996858) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
PubChem CID71996858
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
SMILESO=C(COc1ccc(OCC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)10-21-12-5-3-11(4-6-12)20-9-13(19)18-7-1-2-8-18/h3-6H,1-2,7-10H2
InChIKeyAVJJAUUMRQASEX-UHFFFAOYSA-N
XLogP2.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 24689917
ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol
CID 164906069
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
CID 55397362
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543721
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
2-[4-(methylamino)phenoxy]-1-piperidin-1-ylethanone
CID 54908646

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone (CID 71996858) is 1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone is O=C(COc1ccc(OCC(F)(F)F)cc1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
The InChIKey is AVJJAUUMRQASEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-14(16,17)10-21-12-5-3-11(4-6-12)20-9-13(19)18-7-1-2-8-18/h3-6H,1-2,7-10H2.
What are the key properties of 1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone has a molecular weight of 303.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone is sourced from PubChem (CID 71996858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).