[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone

C14H17ClFNO — CID 102786719

IUPAC[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CCC(C)C1CCl
InChIInChI=1S/C14H17ClFNO/c1-9-3-4-11(16)7-12(9)14(18)17-6-5-10(2)13(17)8-15/h3-4,7,10,13H,5-6,8H2,1-2H3
InChIKeyALJHTAQFJIVASF-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.22
Rot. Bonds2

About [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone (PubChem CID 102786719) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
PubChem CID102786719
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CCC(C)C1CCl
InChIInChI=1S/C14H17ClFNO/c1-9-3-4-11(16)7-12(9)14(18)17-6-5-10(2)13(17)8-15/h3-4,7,10,13H,5-6,8H2,1-2H3
InChIKeyALJHTAQFJIVASF-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.22
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-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 102787415
(5-fluoro-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738496
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107100299
(5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738277
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 102786489
(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102777011
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
CID 102786620
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 102787401
[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 80677688
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 102787304
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 114960337
(5-fluoro-2-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636460

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone (CID 102786719) is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone is Cc1ccc(F)cc1C(=O)N1CCC(C)C1CCl.
What is the InChIKey of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The InChIKey is ALJHTAQFJIVASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-9-3-4-11(16)7-12(9)14(18)17-6-5-10(2)13(17)8-15/h3-4,7,10,13H,5-6,8H2,1-2H3.
What are the key properties of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone has a molecular weight of 269.75 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 102786719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).