2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone

C12H12ClF3N2O2 — CID 117054478

IUPAC2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C12H12ClF3N2O2/c13-6-11(19)18-4-2-9(7-18)20-10-5-8(1-3-17-10)12(14,15)16/h1,3,5,9H,2,4,6-7H2
InChIKeyWJWNAXJWGPVDNK-UHFFFAOYSA-N
MW308.69 g/mol
LogP2.32
Rot. Bonds3

About 2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone

2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone (PubChem CID 117054478) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is 2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
PubChem CID117054478
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC Name2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C12H12ClF3N2O2/c13-6-11(19)18-4-2-9(7-18)20-10-5-8(1-3-17-10)12(14,15)16/h1,3,5,9H,2,4,6-7H2
InChIKeyWJWNAXJWGPVDNK-UHFFFAOYSA-N
XLogP2.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate
CID 91625429
pyrimidin-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738519
2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 100737650
(3R)-N-tert-butyl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxamide
CID 100738596
3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one
CID 91815788
oxan-4-yl-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91815793
(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625430
furan-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100737713
[4-(trifluoromethoxy)phenyl]-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738209
1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]imidazolidin-2-one
CID 100738977
2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 91815800
(3-bromophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625432

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone (CID 117054478) is 2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone is O=C(CCl)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of 2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?
The InChIKey is WJWNAXJWGPVDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c13-6-11(19)18-4-2-9(7-18)20-10-5-8(1-3-17-10)12(14,15)16/h1,3,5,9H,2,4,6-7H2.
What are the key properties of 2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?
2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone has a molecular weight of 308.69 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 117054478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).