[2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone

C12H14Br2ClNOS — CID 114021795

IUPAC[2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
SMILESO=C(c1cc(Br)sc1Br)N1CCCCC1CCCl
InChIInChI=1S/C12H14Br2ClNOS/c13-10-7-9(11(14)18-10)12(17)16-6-2-1-3-8(16)4-5-15/h7-8H,1-6H2
InChIKeyAPUDCDXUPIDVPV-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.90
Rot. Bonds3

About [2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone

[2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone (PubChem CID 114021795) has the molecular formula C12H14Br2ClNOS and a molecular weight of 415.58 g/mol. Its IUPAC name is [2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone.

Molecular Properties

Compound Name[2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
PubChem CID114021795
Molecular FormulaC12H14Br2ClNOS
Molecular Weight415.58 g/mol
Exact Mass412.89
IUPAC Name[2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
SMILESO=C(c1cc(Br)sc1Br)N1CCCCC1CCCl
InChIInChI=1S/C12H14Br2ClNOS/c13-10-7-9(11(14)18-10)12(17)16-6-2-1-3-8(16)4-5-15/h7-8H,1-6H2
InChIKeyAPUDCDXUPIDVPV-UHFFFAOYSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.90
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

[2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 107965902
(2,5-dibromothiophen-3-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956215
2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 107949088
(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 107949313
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
[2-(2-chloroethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 79808164
(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone
CID 63393628
[2-(2-chloroethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 55188177
[2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 63393444
[2-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186852
[2-(2-chloroethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63393828
[2-(2-chloroethyl)piperidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443059

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone (CID 114021795) is [2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone.
What is the SMILES notation for [2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The canonical SMILES for [2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone is O=C(c1cc(Br)sc1Br)N1CCCCC1CCCl.
What is the InChIKey of [2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The InChIKey is APUDCDXUPIDVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2ClNOS/c13-10-7-9(11(14)18-10)12(17)16-6-2-1-3-8(16)4-5-15/h7-8H,1-6H2.
What are the key properties of [2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
[2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone has a molecular weight of 415.58 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone is sourced from PubChem (CID 114021795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).