2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone

C12H13ClFNO2 — CID 166407433

IUPAC2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone
SMILESO=C(CCl)N1CC[C@H](Oc2ccc(F)cc2)C1
InChIInChI=1S/C12H13ClFNO2/c13-7-12(16)15-6-5-11(8-15)17-10-3-1-9(14)2-4-10/h1-4,11H,5-8H2/t11-/m0/s1
InChIKeyYXHSUFIDRNTQKG-NSHDSACASA-N
MW257.69 g/mol
LogP2.04
Rot. Bonds3

About 2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone

2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone (PubChem CID 166407433) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone
PubChem CID166407433
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone
SMILESO=C(CCl)N1CC[C@H](Oc2ccc(F)cc2)C1
InChIInChI=1S/C12H13ClFNO2/c13-7-12(16)15-6-5-11(8-15)17-10-3-1-9(14)2-4-10/h1-4,11H,5-8H2/t11-/m0/s1
InChIKeyYXHSUFIDRNTQKG-NSHDSACASA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-phenylethanone
CID 110396939
2-chloro-1-[3-(3-fluorophenoxy)azetidin-1-yl]ethanone
CID 166415195
(1-aminocyclohexyl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119308982
2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 66564435
4-fluoro-1-(3-phenoxypyrrolidin-1-yl)pent-4-en-1-one
CID 156714630
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 118765848
2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(4-fluorophenoxy)piperidin-1-yl]ethanone
CID 134230783
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 121022722
2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 117054478
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110396938
2-fluoro-N-[3-oxo-3-(3-phenoxypyrrolidin-1-yl)propyl]benzamide
CID 118778125

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone (CID 166407433) is 2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone is O=C(CCl)N1CC[C@H](Oc2ccc(F)cc2)C1.
What is the InChIKey of 2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone?
The InChIKey is YXHSUFIDRNTQKG-NSHDSACASA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-7-12(16)15-6-5-11(8-15)17-10-3-1-9(14)2-4-10/h1-4,11H,5-8H2/t11-/m0/s1.
What are the key properties of 2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone?
2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone has a molecular weight of 257.69 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 166407433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).