[2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine

C15H23BrFN3 — CID 107532343

IUPAC[2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine
SMILESCCC(C)N1CCN(c2ccc(CN)c(Br)c2F)CC1
InChIInChI=1S/C15H23BrFN3/c1-3-11(2)19-6-8-20(9-7-19)13-5-4-12(10-18)14(16)15(13)17/h4-5,11H,3,6-10,18H2,1-2H3
InChIKeySDNRCTAWNXBLBX-UHFFFAOYSA-N
MW344.27 g/mol
LogP2.97
Rot. Bonds4

About [2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine

[2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine (PubChem CID 107532343) has the molecular formula C15H23BrFN3 and a molecular weight of 344.27 g/mol. Its IUPAC name is [2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine
PubChem CID107532343
Molecular FormulaC15H23BrFN3
Molecular Weight344.27 g/mol
Exact Mass343.11
IUPAC Name[2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine
SMILESCCC(C)N1CCN(c2ccc(CN)c(Br)c2F)CC1
InChIInChI=1S/C15H23BrFN3/c1-3-11(2)19-6-8-20(9-7-19)13-5-4-12(10-18)14(16)15(13)17/h4-5,11H,3,6-10,18H2,1-2H3
InChIKeySDNRCTAWNXBLBX-UHFFFAOYSA-N
XLogP2.97
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine?
The IUPAC name of [2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine (CID 107532343) is [2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine.
What is the SMILES notation for [2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine?
The canonical SMILES for [2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine is CCC(C)N1CCN(c2ccc(CN)c(Br)c2F)CC1.
What is the InChIKey of [2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine?
The InChIKey is SDNRCTAWNXBLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN3/c1-3-11(2)19-6-8-20(9-7-19)13-5-4-12(10-18)14(16)15(13)17/h4-5,11H,3,6-10,18H2,1-2H3.
What are the key properties of [2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine?
[2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine has a molecular weight of 344.27 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine is sourced from PubChem (CID 107532343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).