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

C15H15BrFNOS — CID 81104825

IUPAC[3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccc(F)cc2s1)N1CCCC(CBr)C1
InChIInChI=1S/C15H15BrFNOS/c16-8-10-2-1-5-18(9-10)15(19)14-6-11-3-4-12(17)7-13(11)20-14/h3-4,6-7,10H,1-2,5,8-9H2
InChIKeyFKIZFSCHGBXIAR-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.29
Rot. Bonds2

About [3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone

[3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone (PubChem CID 81104825) has the molecular formula C15H15BrFNOS and a molecular weight of 356.26 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
PubChem CID81104825
Molecular FormulaC15H15BrFNOS
Molecular Weight356.26 g/mol
Exact Mass355.00
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccc(F)cc2s1)N1CCCC(CBr)C1
InChIInChI=1S/C15H15BrFNOS/c16-8-10-2-1-5-18(9-10)15(19)14-6-11-3-4-12(17)7-13(11)20-14/h3-4,6-7,10H,1-2,5,8-9H2
InChIKeyFKIZFSCHGBXIAR-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
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]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105163
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-3-carbothioamide
CID 81115576
[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105096
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105088
(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81104737
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carbonitrile
CID 78986209
2-cyclopentyl-1-(6-fluoro-1-benzothiophen-2-yl)ethanone
CID 114969325
4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
CID 81115536
(6-fluoro-1-benzothiophen-2-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874928
[3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
CID 80660098
[3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261792
[3-(2-aminoethyl)piperidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 120727554

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone (CID 81104825) is [3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone is O=C(c1cc2ccc(F)cc2s1)N1CCCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
The InChIKey is FKIZFSCHGBXIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNOS/c16-8-10-2-1-5-18(9-10)15(19)14-6-11-3-4-12(17)7-13(11)20-14/h3-4,6-7,10H,1-2,5,8-9H2.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone has a molecular weight of 356.26 g/mol, XLogP of 4.29, 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]-(6-fluoro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 81104825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).