[3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone

C12H14BrFN2O — CID 80660398

IUPAC[3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1CCCC(CBr)C1
InChIInChI=1S/C12H14BrFN2O/c13-6-9-2-1-5-16(8-9)12(17)10-3-4-15-7-11(10)14/h3-4,7,9H,1-2,5-6,8H2
InChIKeyAUIIJTNESWTPGW-UHFFFAOYSA-N
MW301.16 g/mol
LogP2.47
Rot. Bonds2

About [3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone

[3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone (PubChem CID 80660398) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
PubChem CID80660398
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1CCCC(CBr)C1
InChIInChI=1S/C12H14BrFN2O/c13-6-9-2-1-5-16(8-9)12(17)10-3-4-15-7-11(10)14/h3-4,7,9H,1-2,5-6,8H2
InChIKeyAUIIJTNESWTPGW-UHFFFAOYSA-N
XLogP2.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 52.47
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-aminoethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120727383
[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 56879699
(3-fluoro-4-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 115646202
4-[[1-(3-fluoropyridine-4-carbonyl)piperidin-3-yl]methyl]benzoic acid
CID 56911987
3-[1-(3-fluoropyridine-4-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
CID 90650048
[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64956102
[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]-pyridazin-4-ylmethanone
CID 104672520
(3-fluoro-4-pyridinyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122267132
(3S)-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124511893

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone (CID 80660398) is [3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone is O=C(c1ccncc1F)N1CCCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The InChIKey is AUIIJTNESWTPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c13-6-9-2-1-5-16(8-9)12(17)10-3-4-15-7-11(10)14/h3-4,7,9H,1-2,5-6,8H2.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone has a molecular weight of 301.16 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 80660398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).