1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine

C12H16BrFN2O — CID 117488144

IUPAC1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine
SMILESCOc1c(CN2CCNCC2)ccc(Br)c1F
InChIInChI=1S/C12H16BrFN2O/c1-17-12-9(2-3-10(13)11(12)14)8-16-6-4-15-5-7-16/h2-3,15H,4-8H2,1H3
InChIKeyMJPCKSMSHUVNQG-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.00
Rot. Bonds3

About 1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine

1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine (PubChem CID 117488144) has the molecular formula C12H16BrFN2O and a molecular weight of 303.18 g/mol. Its IUPAC name is 1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine
PubChem CID117488144
Molecular FormulaC12H16BrFN2O
Molecular Weight303.18 g/mol
Exact Mass302.04
IUPAC Name1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine
SMILESCOc1c(CN2CCNCC2)ccc(Br)c1F
InChIInChI=1S/C12H16BrFN2O/c1-17-12-9(2-3-10(13)11(12)14)8-16-6-4-15-5-7-16/h2-3,15H,4-8H2,1H3
InChIKeyMJPCKSMSHUVNQG-UHFFFAOYSA-N
XLogP2.00
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-difluoro-2-methoxyphenyl)methyl]piperazine
CID 115006374
6-fluoro-2-methoxy-3-(piperazin-1-ylmethyl)phenol
CID 117353436
1-[(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 82509697
1-[(2-methoxy-3,4-dimethylphenyl)methyl]piperazine
CID 59161326
1-[(3-fluoro-2,4,5-trimethoxyphenyl)methyl]piperazine
CID 117457867
1-[[4-fluoro-2-methoxy-3-(methoxymethyl)phenyl]methyl]piperazine
CID 117424714
1-[(5-chloro-3-fluoro-2,4-dimethoxyphenyl)methyl]piperazine
CID 117466502
1-[(3-bromo-2-fluorophenyl)methyl]piperazine
CID 83744163
1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine
CID 117482052
1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 117434676
1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine
CID 117394079
4-methoxy-1-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydroindole
CID 117408497

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine (CID 117488144) is 1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine is COc1c(CN2CCNCC2)ccc(Br)c1F.
What is the InChIKey of 1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine?
The InChIKey is MJPCKSMSHUVNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c1-17-12-9(2-3-10(13)11(12)14)8-16-6-4-15-5-7-16/h2-3,15H,4-8H2,1H3.
What are the key properties of 1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine?
1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine has a molecular weight of 303.18 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 117488144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).