[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone

C11H12ClFN2O — CID 64956102

IUPAC[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1CCC(CCl)C1
InChIInChI=1S/C11H12ClFN2O/c12-5-8-2-4-15(7-8)11(16)9-1-3-14-6-10(9)13/h1,3,6,8H,2,4-5,7H2
InChIKeyASKOUJBKPCVNQE-UHFFFAOYSA-N
MW242.68 g/mol
LogP1.92
Rot. Bonds2

About [3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone

[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone (PubChem CID 64956102) has the molecular formula C11H12ClFN2O and a molecular weight of 242.68 g/mol. Its IUPAC name is [3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
PubChem CID64956102
Molecular FormulaC11H12ClFN2O
Molecular Weight242.68 g/mol
Exact Mass242.06
IUPAC Name[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1CCC(CCl)C1
InChIInChI=1S/C11H12ClFN2O/c12-5-8-2-4-15(7-8)11(16)9-1-3-14-6-10(9)13/h1,3,6,8H,2,4-5,7H2
InChIKeyASKOUJBKPCVNQE-UHFFFAOYSA-N
XLogP1.92
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 51.92
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

[3-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64955803
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 114801323
(3-fluoro-4-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291522
[3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 80660398
(3S)-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124511893
[3-(2-aminoethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120727383
(3-fluoro-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 64950699
(3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 124854532
[3-(diethylamino)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 115661606
(5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396090
(3-fluoro-4-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 115646202
[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 56879699

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone (CID 64956102) is [3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for [3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The canonical SMILES for [3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone is O=C(c1ccncc1F)N1CCC(CCl)C1.
What is the InChIKey of [3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The InChIKey is ASKOUJBKPCVNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O/c12-5-8-2-4-15(7-8)11(16)9-1-3-14-6-10(9)13/h1,3,6,8H,2,4-5,7H2.
What are the key properties of [3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone has a molecular weight of 242.68 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 64956102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).