N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline

C16H26FN3 — CID 62773690

IUPACN-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline
SMILESCCC(C)N1CCN(CCNc2ccccc2F)CC1
InChIInChI=1S/C16H26FN3/c1-3-14(2)20-12-10-19(11-13-20)9-8-18-16-7-5-4-6-15(16)17/h4-7,14,18H,3,8-13H2,1-2H3
InChIKeyFQTYPYXYZYGXQA-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.65
Rot. Bonds6

About N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline

N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline (PubChem CID 62773690) has the molecular formula C16H26FN3 and a molecular weight of 279.40 g/mol. Its IUPAC name is N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline
PubChem CID62773690
Molecular FormulaC16H26FN3
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC NameN-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline
SMILESCCC(C)N1CCN(CCNc2ccccc2F)CC1
InChIInChI=1S/C16H26FN3/c1-3-14(2)20-12-10-19(11-13-20)9-8-18-16-7-5-4-6-15(16)17/h4-7,14,18H,3,8-13H2,1-2H3
InChIKeyFQTYPYXYZYGXQA-UHFFFAOYSA-N
XLogP2.65
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline?
The IUPAC name of N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline (CID 62773690) is N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline.
What is the SMILES notation for N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline?
The canonical SMILES for N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline is CCC(C)N1CCN(CCNc2ccccc2F)CC1.
What is the InChIKey of N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline?
The InChIKey is FQTYPYXYZYGXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3/c1-3-14(2)20-12-10-19(11-13-20)9-8-18-16-7-5-4-6-15(16)17/h4-7,14,18H,3,8-13H2,1-2H3.
What are the key properties of N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline?
N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline has a molecular weight of 279.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-2-fluoroaniline is sourced from PubChem (CID 62773690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).