(3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone

C11H13BrClNO2 — CID 106690241

IUPAC(3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(Cl)o2)CC1Br
InChIInChI=1S/C11H13BrClNO2/c1-7-4-5-14(6-8(7)12)11(15)9-2-3-10(13)16-9/h2-3,7-8H,4-6H2,1H3
InChIKeyIFRCJZLLZQBEEC-UHFFFAOYSA-N
MW306.59 g/mol
LogP3.18
Rot. Bonds1

About (3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone

(3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone (PubChem CID 106690241) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is (3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone
PubChem CID106690241
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Name(3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(Cl)o2)CC1Br
InChIInChI=1S/C11H13BrClNO2/c1-7-4-5-14(6-8(7)12)11(15)9-2-3-10(13)16-9/h2-3,7-8H,4-6H2,1H3
InChIKeyIFRCJZLLZQBEEC-UHFFFAOYSA-N
XLogP3.18
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 53.18
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

(5-chlorofuran-2-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 103725307
(5-chlorofuran-2-yl)-(3-chloropiperidin-1-yl)methanone
CID 106689868
(3-bromo-4-methylpiperidin-1-yl)-(furan-3-yl)methanone
CID 102962435
(5-chlorofuran-2-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492575
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-chlorofuran-2-yl)methanone
CID 80553743
(5-chlorofuran-2-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 113245179
(5-chlorofuran-2-yl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 113226423
(5-chlorofuran-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551638
(5-chlorofuran-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738161
[4-(1-aminoethyl)piperidin-1-yl]-(5-chlorofuran-2-yl)methanone;hydrochloride
CID 119520111
methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate
CID 78919544
(5-chlorofuran-2-yl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
CID 129477840

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone?
The IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone (CID 106690241) is (3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone.
What is the SMILES notation for (3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone?
The canonical SMILES for (3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone is CC1CCN(C(=O)c2ccc(Cl)o2)CC1Br.
What is the InChIKey of (3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone?
The InChIKey is IFRCJZLLZQBEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-7-4-5-14(6-8(7)12)11(15)9-2-3-10(13)16-9/h2-3,7-8H,4-6H2,1H3.
What are the key properties of (3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone?
(3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone has a molecular weight of 306.59 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylpiperidin-1-yl)-(5-chlorofuran-2-yl)methanone is sourced from PubChem (CID 106690241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).