4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium

C22H28BrCl2F2N3V — CID 159636889

IUPAC4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium
SMILESCN1CCCCC1.Fc1cc(Br)ccc1Cl.Fc1cc(N2CCNCC2)ccc1Cl.[V]
InChIInChI=1S/C10H12ClFN2.C6H3BrClF.C6H13N.V/c11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14;7-4-1-2-5(8)6(9)3-4;1-7-5-3-2-4-6-7;/h1-2,7,13H,3-6H2;1-3H;2-6H2,1H3;
InChIKeyMOQVVZMMWGSDQE-UHFFFAOYSA-N
MW574.24 g/mol
LogP6.23
Rot. Bonds1

About 4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium

4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium (PubChem CID 159636889) has the molecular formula C22H28BrCl2F2N3V and a molecular weight of 574.24 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium.

Molecular Properties

Compound Name4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium
PubChem CID159636889
Molecular FormulaC22H28BrCl2F2N3V
Molecular Weight574.24 g/mol
Exact Mass572.03
IUPAC Name4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium
SMILESCN1CCCCC1.Fc1cc(Br)ccc1Cl.Fc1cc(N2CCNCC2)ccc1Cl.[V]
InChIInChI=1S/C10H12ClFN2.C6H3BrClF.C6H13N.V/c11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14;7-4-1-2-5(8)6(9)3-4;1-7-5-3-2-4-6-7;/h1-2,7,13H,3-6H2;1-3H;2-6H2,1H3;
InChIKeyMOQVVZMMWGSDQE-UHFFFAOYSA-N
XLogP6.23
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.24
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine
CID 159739671
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CID 2783122
1-(5-bromo-2-chlorophenyl)-1,4-diazepane
CID 64949592
1-(4-chloro-3,5-difluorophenyl)piperazine
CID 84795776
1-(4-bromophenyl)piperazine;hydrochloride
CID 14422838
1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine
CID 161139081
2-chloro-5-piperazin-1-ylbenzoic acid
CID 83648477
1-(3-fluoro-4-methylsulfonylphenyl)piperazine
CID 69037581
1-(4-chloro-3-methoxyphenyl)piperazine;propane
CID 145414306
1-(4-bromo-3-methylphenyl)piperazine;hydrochloride
CID 21071017
1-(3-fluoro-4-propan-2-ylphenyl)piperidine
CID 167149955
3-chloro-2-piperazin-1-yl-6-piperidin-1-ylquinoline
CID 166485216

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium?
The IUPAC name of 4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium (CID 159636889) is 4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium.
What is the SMILES notation for 4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium?
The canonical SMILES for 4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium is CN1CCCCC1.Fc1cc(Br)ccc1Cl.Fc1cc(N2CCNCC2)ccc1Cl.[V].
What is the InChIKey of 4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium?
The InChIKey is MOQVVZMMWGSDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2.C6H3BrClF.C6H13N.V/c11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14;7-4-1-2-5(8)6(9)3-4;1-7-5-3-2-4-6-7;/h1-2,7,13H,3-6H2;1-3H;2-6H2,1H3;.
What are the key properties of 4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium?
4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium has a molecular weight of 574.24 g/mol, XLogP of 6.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-fluorobenzene;1-(4-chloro-3-fluorophenyl)piperazine;1-methylpiperidine;vanadium is sourced from PubChem (CID 159636889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).