1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine

C17H26BrFN2 — CID 64847870

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine
SMILESCCC(C)C1CN(Cc2ccc(F)cc2Br)C(C)(C)CN1
InChIInChI=1S/C17H26BrFN2/c1-5-12(2)16-10-21(17(3,4)11-20-16)9-13-6-7-14(19)8-15(13)18/h6-8,12,16,20H,5,9-11H2,1-4H3
InChIKeyIESCGVNGECYWRY-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.19
Rot. Bonds4

About 1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine

1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine (PubChem CID 64847870) has the molecular formula C17H26BrFN2 and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine
PubChem CID64847870
Molecular FormulaC17H26BrFN2
Molecular Weight357.31 g/mol
Exact Mass356.13
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine
SMILESCCC(C)C1CN(Cc2ccc(F)cc2Br)C(C)(C)CN1
InChIInChI=1S/C17H26BrFN2/c1-5-12(2)16-10-21(17(3,4)11-20-16)9-13-6-7-14(19)8-15(13)18/h6-8,12,16,20H,5,9-11H2,1-4H3
InChIKeyIESCGVNGECYWRY-UHFFFAOYSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine (CID 64847870) is 1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine is CCC(C)C1CN(Cc2ccc(F)cc2Br)C(C)(C)CN1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine?
The InChIKey is IESCGVNGECYWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2/c1-5-12(2)16-10-21(17(3,4)11-20-16)9-13-6-7-14(19)8-15(13)18/h6-8,12,16,20H,5,9-11H2,1-4H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine?
1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine has a molecular weight of 357.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine is sourced from PubChem (CID 64847870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).