(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone

C14H17BrClNO — CID 63393628

IUPAC(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCCCC1CCCl
InChIInChI=1S/C14H17BrClNO/c15-12-5-3-4-11(10-12)14(18)17-9-2-1-6-13(17)7-8-16/h3-5,10,13H,1-2,6-9H2
InChIKeyPGSGPDSCWJNQOC-UHFFFAOYSA-N
MW330.65 g/mol
LogP4.07
Rot. Bonds3

About (3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone

(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone (PubChem CID 63393628) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is (3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone
PubChem CID63393628
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCCCC1CCCl
InChIInChI=1S/C14H17BrClNO/c15-12-5-3-4-11(10-12)14(18)17-9-2-1-6-13(17)7-8-16/h3-5,10,13H,1-2,6-9H2
InChIKeyPGSGPDSCWJNQOC-UHFFFAOYSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 54.07
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

[2-(2-chloroethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 55187614
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
[2-(2-chloroethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63393830
[2-(2-chloroethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63393828
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022943
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 90585652
[2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021795
phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone (CID 63393628) is (3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCCCC1CCCl.
What is the InChIKey of (3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone?
The InChIKey is PGSGPDSCWJNQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c15-12-5-3-4-11(10-12)14(18)17-9-2-1-6-13(17)7-8-16/h3-5,10,13H,1-2,6-9H2.
What are the key properties of (3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone?
(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone has a molecular weight of 330.65 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 63393628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).