[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone

C18H18BrFN2O — CID 18135238

IUPAC[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C18H18BrFN2O/c19-17-12-16(20)7-6-15(17)13-21-8-10-22(11-9-21)18(23)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeySGPXOXNUGDYWHI-UHFFFAOYSA-N
MW377.26 g/mol
LogP3.55
Rot. Bonds3

About [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone

[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone (PubChem CID 18135238) has the molecular formula C18H18BrFN2O and a molecular weight of 377.26 g/mol. Its IUPAC name is [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
PubChem CID18135238
Molecular FormulaC18H18BrFN2O
Molecular Weight377.26 g/mol
Exact Mass376.06
IUPAC Name[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C18H18BrFN2O/c19-17-12-16(20)7-6-15(17)13-21-8-10-22(11-9-21)18(23)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeySGPXOXNUGDYWHI-UHFFFAOYSA-N
XLogP3.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 8596958
(4-bromophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23824420
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 17366501
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,4-difluorophenoxy)methyl]phenyl]methanone
CID 19333544
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827633
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
CID 17366433
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366210
(3,4-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23736422

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone (CID 18135238) is [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is SGPXOXNUGDYWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O/c19-17-12-16(20)7-6-15(17)13-21-8-10-22(11-9-21)18(23)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone?
[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 377.26 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 18135238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).