2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone

C16H19ClFNO2 — CID 125142355

IUPAC2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCC[C@@H]1[C@@H]1CCCO1
InChIInChI=1S/C16H19ClFNO2/c17-13-10-12(18)6-5-11(13)9-16(20)19-7-1-3-14(19)15-4-2-8-21-15/h5-6,10,14-15H,1-4,7-9H2/t14-,15+/m1/s1
InChIKeyBFHIAYLZHRXRQX-CABCVRRESA-N
MW311.78 g/mol
LogP3.19
Rot. Bonds3

About 2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone

2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 125142355) has the molecular formula C16H19ClFNO2 and a molecular weight of 311.78 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID125142355
Molecular FormulaC16H19ClFNO2
Molecular Weight311.78 g/mol
Exact Mass311.11
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCC[C@@H]1[C@@H]1CCCO1
InChIInChI=1S/C16H19ClFNO2/c17-13-10-12(18)6-5-11(13)9-16(20)19-7-1-3-14(19)15-4-2-8-21-15/h5-6,10,14-15H,1-4,7-9H2/t14-,15+/m1/s1
InChIKeyBFHIAYLZHRXRQX-CABCVRRESA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-6-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2963110
2-(2-chloro-6-fluorophenyl)-N-[1-(oxolan-2-yl)ethyl]acetamide
CID 2970255
Methyl 1-(3-(2-chloro-6-fluorophenyl)propanoyl)-4-methoxypyrrolidine-2-carboxylate
CID 91624717
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]ethanone
CID 129486574
2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 45185315
5-(2-(2-Chlorophenyl)acetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790490
2-(2-chloro-4-fluorophenyl)-N-[4-[(2S)-oxolan-2-yl]butyl]acetamide
CID 100031888
(4-Chloro-3-methylphenyl)-[2-(oxolan-2-yl)pyrrolidin-1-yl]methanone
CID 121544290
2-(4-chlorophenyl)-1-[(7S)-7-pyrrolidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 164630493
Methyl 1-[2-(2-chlorophenyl)-2-fluoroacetyl]pyrrolidine-2-carboxylate
CID 19908875
Methyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-2-carboxylate
CID 43410025
4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde
CID 88905384

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone (CID 125142355) is 2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccc(F)cc1Cl)N1CCC[C@@H]1[C@@H]1CCCO1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is BFHIAYLZHRXRQX-CABCVRRESA-N. The full InChI is InChI=1S/C16H19ClFNO2/c17-13-10-12(18)6-5-11(13)9-16(20)19-7-1-3-14(19)15-4-2-8-21-15/h5-6,10,14-15H,1-4,7-9H2/t14-,15+/m1/s1.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone?
2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 311.78 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-[(2R)-2-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 125142355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).