1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine

C14H20BrFN2 — CID 64834214

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine
SMILESCC(C)C1CN(Cc2cc(Br)ccc2F)CCN1
InChIInChI=1S/C14H20BrFN2/c1-10(2)14-9-18(6-5-17-14)8-11-7-12(15)3-4-13(11)16/h3-4,7,10,14,17H,5-6,8-9H2,1-2H3
InChIKeyYMSBXUNIVBWNFN-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.02
Rot. Bonds3

About 1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine

1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine (PubChem CID 64834214) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine
PubChem CID64834214
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine
SMILESCC(C)C1CN(Cc2cc(Br)ccc2F)CCN1
InChIInChI=1S/C14H20BrFN2/c1-10(2)14-9-18(6-5-17-14)8-11-7-12(15)3-4-13(11)16/h3-4,7,10,14,17H,5-6,8-9H2,1-2H3
InChIKeyYMSBXUNIVBWNFN-UHFFFAOYSA-N
XLogP3.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylpiperazine
CID 64833007
1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine
CID 113471566
1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpiperazine
CID 64954315
1-[(2-fluoro-4-methoxyphenyl)methyl]-3-propan-2-ylpiperazine
CID 102879444
1-[(4-chlorophenyl)methyl]-3-propan-2-ylpiperazine
CID 64833210
1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64871078
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64857060
4-bromo-1-[(5-bromo-2-fluorophenyl)methyl]piperidine
CID 80679697
3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine
CID 114860303
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 96916148
(3R)-1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-ol
CID 78963344
1-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959942

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine (CID 64834214) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine is CC(C)C1CN(Cc2cc(Br)ccc2F)CCN1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine?
The InChIKey is YMSBXUNIVBWNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-10(2)14-9-18(6-5-17-14)8-11-7-12(15)3-4-13(11)16/h3-4,7,10,14,17H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine?
1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine has a molecular weight of 315.23 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-ylpiperazine is sourced from PubChem (CID 64834214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).