cesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone

C13H16ClCsFNO — CID 176947510

IUPACcesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)c1cc(F)cc(Cl)c1.[CH3-].[Cs+]
InChIInChI=1S/C12H13ClFNO.CH3.Cs/c13-9-4-8(5-10(14)6-9)12(16)7-11-2-1-3-15-11;;/h4-6,11,15H,1-3,7H2;1H3;/q;-1;+1
InChIKeyOURCBEHCPXQXKE-UHFFFAOYSA-N
MW389.63 g/mol
LogP0.26
Rot. Bonds3

About cesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone

cesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone (PubChem CID 176947510) has the molecular formula C13H16ClCsFNO and a molecular weight of 389.63 g/mol. Its IUPAC name is cesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Namecesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone
PubChem CID176947510
Molecular FormulaC13H16ClCsFNO
Molecular Weight389.63 g/mol
Exact Mass389.00
IUPAC Namecesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)c1cc(F)cc(Cl)c1.[CH3-].[Cs+]
InChIInChI=1S/C12H13ClFNO.CH3.Cs/c13-9-4-8(5-10(14)6-9)12(16)7-11-2-1-3-15-11;;/h4-6,11,15H,1-3,7H2;1H3;/q;-1;+1
InChIKeyOURCBEHCPXQXKE-UHFFFAOYSA-N
XLogP0.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.63
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 96581833
1-(5-chloro-2-fluorophenyl)-2-pyrrolidin-2-ylethanone
CID 116917007
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
1-(4-hydroxyphenyl)-2-pyrrolidin-2-ylethanone
CID 71390578
5-chloro-2-fluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971959
5-chloro-2-fluoro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzamide
CID 104955212
1-(4-chloro-3-methoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 116560958
3,5-dichloro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607655
1-(4-ethylphenyl)-2-pyrrolidin-2-ylethanone
CID 79537623
1-(5-methyl-3-pyridinyl)-2-pyrrolidin-2-ylethanone
CID 116560896
1-(5-chloro-1-benzofuran-2-yl)-2-pyrrolidin-2-ylethanone
CID 114736387
1-(3-fluoro-5-methylphenyl)-2-thiomorpholin-3-ylethanone
CID 116586513

Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone?
The IUPAC name of cesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone (CID 176947510) is cesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for cesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone?
The canonical SMILES for cesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone is O=C(CC1CCCN1)c1cc(F)cc(Cl)c1.[CH3-].[Cs+].
What is the InChIKey of cesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone?
The InChIKey is OURCBEHCPXQXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO.CH3.Cs/c13-9-4-8(5-10(14)6-9)12(16)7-11-2-1-3-15-11;;/h4-6,11,15H,1-3,7H2;1H3;/q;-1;+1.
What are the key properties of cesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone?
cesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone has a molecular weight of 389.63 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;carbanide;1-(3-chloro-5-fluorophenyl)-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 176947510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).