(2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone

C13H15BrClFN2O — CID 114560996

IUPAC(2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
SMILESO=C(c1c(F)cccc1Br)N1CCN(CCCl)CC1
InChIInChI=1S/C13H15BrClFN2O/c14-10-2-1-3-11(16)12(10)13(19)18-8-6-17(5-4-15)7-9-18/h1-3H,4-9H2
InChIKeyWVMLEFREYNYVDP-UHFFFAOYSA-N
MW349.63 g/mol
LogP2.58
Rot. Bonds3

About (2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone

(2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone (PubChem CID 114560996) has the molecular formula C13H15BrClFN2O and a molecular weight of 349.63 g/mol. Its IUPAC name is (2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
PubChem CID114560996
Molecular FormulaC13H15BrClFN2O
Molecular Weight349.63 g/mol
Exact Mass348.00
IUPAC Name(2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
SMILESO=C(c1c(F)cccc1Br)N1CCN(CCCl)CC1
InChIInChI=1S/C13H15BrClFN2O/c14-10-2-1-3-11(16)12(10)13(19)18-8-6-17(5-4-15)7-9-18/h1-3H,4-9H2
InChIKeyWVMLEFREYNYVDP-UHFFFAOYSA-N
XLogP2.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.63
LogP ≤ 52.58
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-bromo-6-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113250757
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 114561026
(2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 114560153
[4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82815621
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
4-(2-bromo-6-fluorobenzoyl)piperazine-1-sulfonamide
CID 115678904
(2-bromo-6-fluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 113251014
2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 114559212
2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile
CID 114559213
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617
(2-bromo-6-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113257009
2-[1-(2-bromo-6-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 115909676

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone (CID 114560996) is (2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone is O=C(c1c(F)cccc1Br)N1CCN(CCCl)CC1.
What is the InChIKey of (2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
The InChIKey is WVMLEFREYNYVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFN2O/c14-10-2-1-3-11(16)12(10)13(19)18-8-6-17(5-4-15)7-9-18/h1-3H,4-9H2.
What are the key properties of (2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
(2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone has a molecular weight of 349.63 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 114560996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).