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

C13H15ClFNO2 — CID 65101013

IUPAC2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C(Cl)C(=O)N2CCCC2)cc1F
InChIInChI=1S/C13H15ClFNO2/c1-18-11-5-4-9(8-10(11)15)12(14)13(17)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7H2,1H3
InChIKeyGLDVLMKTDAKKLN-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.74
Rot. Bonds3

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

2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone (PubChem CID 65101013) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
PubChem CID65101013
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C(Cl)C(=O)N2CCCC2)cc1F
InChIInChI=1S/C13H15ClFNO2/c1-18-11-5-4-9(8-10(11)15)12(14)13(17)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7H2,1H3
InChIKeyGLDVLMKTDAKKLN-UHFFFAOYSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone
CID 62224814
2-chloro-2-(3,5-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 62225924
2-chloro-2-(4-chlorophenyl)-1-piperidin-1-ylethanone
CID 55047963
2-(3-fluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 82092193
4-(dichloromethyl)-2-fluoro-1-methoxybenzene
CID 150361147
(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
CID 97198289
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-fluoro-4-methoxybenzoate
CID 7736918
(1S)-1-(3-fluoro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanol
CID 94264435
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone (CID 65101013) is 2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone is COc1ccc(C(Cl)C(=O)N2CCCC2)cc1F.
What is the InChIKey of 2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is GLDVLMKTDAKKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-18-11-5-4-9(8-10(11)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-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone?
2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 271.72 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 65101013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).