[4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone

C14H17BrINO — CID 106839277

IUPAC[4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone
SMILESCC(Br)C1CCN(C(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C14H17BrINO/c1-10(15)11-6-8-17(9-7-11)14(18)12-2-4-13(16)5-3-12/h2-5,10-11H,6-9H2,1H3
InChIKeyUUHYPLJLSLVVMY-UHFFFAOYSA-N
MW422.10 g/mol
LogP3.93
Rot. Bonds2

About [4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone

[4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone (PubChem CID 106839277) has the molecular formula C14H17BrINO and a molecular weight of 422.10 g/mol. Its IUPAC name is [4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone
PubChem CID106839277
Molecular FormulaC14H17BrINO
Molecular Weight422.10 g/mol
Exact Mass420.95
IUPAC Name[4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone
SMILESCC(Br)C1CCN(C(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C14H17BrINO/c1-10(15)11-6-8-17(9-7-11)14(18)12-2-4-13(16)5-3-12/h2-5,10-11H,6-9H2,1H3
InChIKeyUUHYPLJLSLVVMY-UHFFFAOYSA-N
XLogP3.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.10
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-aminopiperidin-1-yl)-(4-iodophenyl)methanone
CID 43556171
[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691311
N-[1-(4-iodobenzoyl)piperidin-4-yl]acetamide
CID 49348956
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 106839194
[4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 106839347
1-[4-(1-bromoethyl)piperidin-1-yl]ethanone
CID 106839275
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 106839488
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
(3-fluoropyrrolidin-1-yl)-(4-iodophenyl)methanone
CID 170122418
2-[1-(4-iodobenzoyl)piperidin-4-yl]acetic acid
CID 78980430
4-[4-(1-aminoethyl)piperidine-1-carbonyl]benzamide
CID 119520138
(4-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119542556

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone?
The IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone (CID 106839277) is [4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone is CC(Br)C1CCN(C(=O)c2ccc(I)cc2)CC1.
What is the InChIKey of [4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone?
The InChIKey is UUHYPLJLSLVVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrINO/c1-10(15)11-6-8-17(9-7-11)14(18)12-2-4-13(16)5-3-12/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone?
[4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone has a molecular weight of 422.10 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 106839277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).