1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone

C15H19BrFNO — CID 106839289

IUPAC1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCC(Br)C1CCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C15H19BrFNO/c1-11(16)13-5-7-18(8-6-13)15(19)10-12-3-2-4-14(17)9-12/h2-4,9,11,13H,5-8,10H2,1H3
InChIKeyQYRMKXLODFVVQV-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.39
Rot. Bonds3

About 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone

1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 106839289) has the molecular formula C15H19BrFNO and a molecular weight of 328.22 g/mol. Its IUPAC name is 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID106839289
Molecular FormulaC15H19BrFNO
Molecular Weight328.22 g/mol
Exact Mass327.06
IUPAC Name1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCC(Br)C1CCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C15H19BrFNO/c1-11(16)13-5-7-18(8-6-13)15(19)10-12-3-2-4-14(17)9-12/h2-4,9,11,13H,5-8,10H2,1H3
InChIKeyQYRMKXLODFVVQV-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 63596909
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 106839428
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
ethyl 1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 43404272
N-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]propanamide
CID 110822825
N-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]acetamide
CID 49349287
ethyl N-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]carbamate
CID 47906774
(2S)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 95587276
2-(3-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]acetamide
CID 51093724
1-(4-azidopiperidin-1-yl)-2-(3-fluorophenyl)ethanone
CID 171999192
2-(3-fluorophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]ethanone
CID 50846863
N-butyl-1-[2-(3-fluorophenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 113005685

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone (CID 106839289) is 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone is CC(Br)C1CCN(C(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is QYRMKXLODFVVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO/c1-11(16)13-5-7-18(8-6-13)15(19)10-12-3-2-4-14(17)9-12/h2-4,9,11,13H,5-8,10H2,1H3.
What are the key properties of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 328.22 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 106839289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).