1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine

C18H18BrClF2N2 — CID 171701588

IUPAC1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
SMILESFc1cccc(Cl)c1CN1CCN(Cc2cccc(Br)c2F)CC1
InChIInChI=1S/C18H18BrClF2N2/c19-15-4-1-3-13(18(15)22)11-23-7-9-24(10-8-23)12-14-16(20)5-2-6-17(14)21/h1-6H,7-12H2
InChIKeyROGUCPIOSDMULZ-UHFFFAOYSA-N
MW415.71 g/mol
LogP4.70
Rot. Bonds4

About 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine

1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine (PubChem CID 171701588) has the molecular formula C18H18BrClF2N2 and a molecular weight of 415.71 g/mol. Its IUPAC name is 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
PubChem CID171701588
Molecular FormulaC18H18BrClF2N2
Molecular Weight415.71 g/mol
Exact Mass414.03
IUPAC Name1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
SMILESFc1cccc(Cl)c1CN1CCN(Cc2cccc(Br)c2F)CC1
InChIInChI=1S/C18H18BrClF2N2/c19-15-4-1-3-13(18(15)22)11-23-7-9-24(10-8-23)12-14-16(20)5-2-6-17(14)21/h1-6H,7-12H2
InChIKeyROGUCPIOSDMULZ-UHFFFAOYSA-N
XLogP4.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.71
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,6-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 22195534
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-bromophenyl)methyl]piperazine
CID 171701593
1-[(2-bromo-6-fluorophenyl)methyl]pyrrolidine
CID 70699630
1-butyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 71174684
1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
CID 63387643
1-[(3-bromo-2-fluorophenyl)methyl]piperazine
CID 83744163
1-[(2-bromo-6-chlorophenyl)methyl]-4-methylpiperazine
CID 125115938
4-[(3-bromo-2-fluorophenyl)methyl]morpholine
CID 70699667
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22195379
4-bromo-1-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 55464560
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 60622977

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine (CID 171701588) is 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine is Fc1cccc(Cl)c1CN1CCN(Cc2cccc(Br)c2F)CC1.
What is the InChIKey of 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The InChIKey is ROGUCPIOSDMULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClF2N2/c19-15-4-1-3-13(18(15)22)11-23-7-9-24(10-8-23)12-14-16(20)5-2-6-17(14)21/h1-6H,7-12H2.
What are the key properties of 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine has a molecular weight of 415.71 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 171701588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).