2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine

C43H59BrCl6N6O4 — CID 158128069

IUPAC2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1.CC(C)(C)OC(=O)N1CCNCC1.Clc1cccc(Cl)c1CBr.Clc1cccc(Cl)c1CN1CCNCC1
InChIInChI=1S/C16H22Cl2N2O2.C11H14Cl2N2.C9H18N2O2.C7H5BrCl2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)11-12-13(17)5-4-6-14(12)18;12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-4-5-6(9)2-1-3-7(5)10/h4-6H,7-11H2,1-3H3;1-3,14H,4-8H2;10H,4-7H2,1-3H3;1-3H,4H2
InChIKeyFSKWKNHJIINFTB-UHFFFAOYSA-N
MW1016.60 g/mol
LogP11.16
Rot. Bonds5

About 2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine

2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine (PubChem CID 158128069) has the molecular formula C43H59BrCl6N6O4 and a molecular weight of 1016.60 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine
PubChem CID158128069
Molecular FormulaC43H59BrCl6N6O4
Molecular Weight1016.60 g/mol
Exact Mass1012.19
IUPAC Name2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1.CC(C)(C)OC(=O)N1CCNCC1.Clc1cccc(Cl)c1CBr.Clc1cccc(Cl)c1CN1CCNCC1
InChIInChI=1S/C16H22Cl2N2O2.C11H14Cl2N2.C9H18N2O2.C7H5BrCl2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)11-12-13(17)5-4-6-14(12)18;12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-4-5-6(9)2-1-3-7(5)10/h4-6H,7-11H2,1-3H3;1-3,14H,4-8H2;10H,4-7H2,1-3H3;1-3H,4H2
InChIKeyFSKWKNHJIINFTB-UHFFFAOYSA-N
XLogP11.16
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.60
LogP ≤ 511.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine with MolForge

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Related Compounds

4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
CID 159200744
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 161179154
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine?
The IUPAC name of 2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine (CID 158128069) is 2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine.
What is the SMILES notation for 2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine?
The canonical SMILES for 2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine is CC(C)(C)OC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1.CC(C)(C)OC(=O)N1CCNCC1.Clc1cccc(Cl)c1CBr.Clc1cccc(Cl)c1CN1CCNCC1.
What is the InChIKey of 2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine?
The InChIKey is FSKWKNHJIINFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2.C11H14Cl2N2.C9H18N2O2.C7H5BrCl2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)11-12-13(17)5-4-6-14(12)18;12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-4-5-6(9)2-1-3-7(5)10/h4-6H,7-11H2,1-3H3;1-3,14H,4-8H2;10H,4-7H2,1-3H3;1-3H,4H2.
What are the key properties of 2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine?
2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine has a molecular weight of 1016.60 g/mol, XLogP of 11.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine is sourced from PubChem (CID 158128069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).