[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone

C15H15BrFNOS — CID 81105096

IUPAC[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccc(F)cc2s1)N1CCCCC1CBr
InChIInChI=1S/C15H15BrFNOS/c16-9-12-3-1-2-6-18(12)15(19)14-7-10-4-5-11(17)8-13(10)20-14/h4-5,7-8,12H,1-3,6,9H2
InChIKeyOHPQWMLVOJPEHM-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.43
Rot. Bonds2

About [2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone

[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone (PubChem CID 81105096) has the molecular formula C15H15BrFNOS and a molecular weight of 356.26 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
PubChem CID81105096
Molecular FormulaC15H15BrFNOS
Molecular Weight356.26 g/mol
Exact Mass355.00
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccc(F)cc2s1)N1CCCCC1CBr
InChIInChI=1S/C15H15BrFNOS/c16-9-12-3-1-2-6-18(12)15(19)14-7-10-4-5-11(17)8-13(10)20-14/h4-5,7-8,12H,1-3,6,9H2
InChIKeyOHPQWMLVOJPEHM-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.43
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

(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81104737
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 78979821
[3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81104825
[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 80658555
[2-(bromomethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 116639438
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 102679182
[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 74554951
1-benzothiophen-2-yl-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 142269608
2-cyclopentyl-1-(6-fluoro-1-benzothiophen-2-yl)ethanone
CID 114969325
[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 80677688
[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 80662907

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone (CID 81105096) is [2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone is O=C(c1cc2ccc(F)cc2s1)N1CCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
The InChIKey is OHPQWMLVOJPEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNOS/c16-9-12-3-1-2-6-18(12)15(19)14-7-10-4-5-11(17)8-13(10)20-14/h4-5,7-8,12H,1-3,6,9H2.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone has a molecular weight of 356.26 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 81105096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).