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

C12H14ClFN2O — CID 102786489

IUPAC[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESCC1CCN(C(=O)c2cncc(F)c2)C1CCl
InChIInChI=1S/C12H14ClFN2O/c1-8-2-3-16(11(8)5-13)12(17)9-4-10(14)7-15-6-9/h4,6-8,11H,2-3,5H2,1H3
InChIKeyUFCXVERVCQSNMU-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.31
Rot. Bonds2

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

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone (PubChem CID 102786489) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
PubChem CID102786489
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESCC1CCN(C(=O)c2cncc(F)c2)C1CCl
InChIInChI=1S/C12H14ClFN2O/c1-8-2-3-16(11(8)5-13)12(17)9-4-10(14)7-15-6-9/h4,6-8,11H,2-3,5H2,1H3
InChIKeyUFCXVERVCQSNMU-UHFFFAOYSA-N
XLogP2.31
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone?
The IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone (CID 102786489) is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone?
The canonical SMILES for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone is CC1CCN(C(=O)c2cncc(F)c2)C1CCl.
What is the InChIKey of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone?
The InChIKey is UFCXVERVCQSNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c1-8-2-3-16(11(8)5-13)12(17)9-4-10(14)7-15-6-9/h4,6-8,11H,2-3,5H2,1H3.
What are the key properties of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone?
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone has a molecular weight of 256.71 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 102786489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).