[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone

C12H14ClFN2O — CID 114801323

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1CCC(CCCl)C1
InChIInChI=1S/C12H14ClFN2O/c13-4-1-9-3-6-16(8-9)12(17)10-2-5-15-7-11(10)14/h2,5,7,9H,1,3-4,6,8H2
InChIKeySJDCIWCCWZMBMX-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.31
Rot. Bonds3

About [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone (PubChem CID 114801323) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
PubChem CID114801323
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1CCC(CCCl)C1
InChIInChI=1S/C12H14ClFN2O/c13-4-1-9-3-6-16(8-9)12(17)10-2-5-15-7-11(10)14/h2,5,7,9H,1,3-4,6,8H2
InChIKeySJDCIWCCWZMBMX-UHFFFAOYSA-N
XLogP2.31
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64956102
[3-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64955803
[3-(2-aminoethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120727383
(3-fluoro-4-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291522
[3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 80660398
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 114802012
[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 56879699
(3S)-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124511893
3-[1-(3-fluoropyridine-4-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
CID 90650048
(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

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone (CID 114801323) is [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone is O=C(c1ccncc1F)N1CCC(CCCl)C1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The InChIKey is SJDCIWCCWZMBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c13-4-1-9-3-6-16(8-9)12(17)10-2-5-15-7-11(10)14/h2,5,7,9H,1,3-4,6,8H2.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone has a molecular weight of 256.71 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 114801323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).