2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone

C13H15ClFNO — CID 62226493

IUPAC2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C(Cl)C(=O)N2CCCC2)ccc1F
InChIInChI=1S/C13H15ClFNO/c1-9-8-10(4-5-11(9)15)12(14)13(17)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7H2,1H3
InChIKeyOVJPTTZTZBCSRU-UHFFFAOYSA-N
MW255.72 g/mol
LogP3.04
Rot. Bonds2

About 2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone

2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone (PubChem CID 62226493) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is 2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone
PubChem CID62226493
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C(Cl)C(=O)N2CCCC2)ccc1F
InChIInChI=1S/C13H15ClFNO/c1-9-8-10(4-5-11(9)15)12(14)13(17)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7H2,1H3
InChIKeyOVJPTTZTZBCSRU-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 55047866
2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 65101013
2-chloro-2-(4-chlorophenyl)-1-piperidin-1-ylethanone
CID 55047963
2-chloro-2-(3,5-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 62225924
2-chloro-N-cyclopentyl-2-(4-fluoro-3-methylphenyl)acetamide
CID 62224609
2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
2-chloro-2-(4-ethylphenyl)-1-piperidin-1-ylethanone
CID 62224274
2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone
CID 62224634
2-chloro-2-(3-chloro-4-methylphenyl)-1-morpholin-4-ylethanone
CID 106818467
2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82091542
1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone
CID 62224830
2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone
CID 62224994

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone (CID 62226493) is 2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone is Cc1cc(C(Cl)C(=O)N2CCCC2)ccc1F.
What is the InChIKey of 2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is OVJPTTZTZBCSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-9-8-10(4-5-11(9)15)12(14)13(17)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7H2,1H3.
What are the key properties of 2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone?
2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 255.72 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 62226493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).