1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium

C14H23FN2O+2 — CID 2194718

IUPAC1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium
SMILESFc1ccccc1OCCCC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C14H21FN2O/c15-13-5-1-2-6-14(13)18-12-4-3-9-17-10-7-16-8-11-17/h1-2,5-6,16H,3-4,7-12H2/p+2
InChIKeyNKXLVVWJBGREPH-UHFFFAOYSA-P
MW254.35 g/mol
LogP-0.55
Rot. Bonds6

About 1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium

1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium (PubChem CID 2194718) has the molecular formula C14H23FN2O+2 and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium
PubChem CID2194718
Molecular FormulaC14H23FN2O+2
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC Name1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium
SMILESFc1ccccc1OCCCC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C14H21FN2O/c15-13-5-1-2-6-14(13)18-12-4-3-9-17-10-7-16-8-11-17/h1-2,5-6,16H,3-4,7-12H2/p+2
InChIKeyNKXLVVWJBGREPH-UHFFFAOYSA-P
XLogP-0.55
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium
CID 2194944
1-[2-(2-phenylphenoxy)ethyl]piperazine-1,4-diium
CID 7442998
1-(6-cyclopropylhexoxy)-2-fluorobenzene
CID 91224434
1-[2-(4-fluorophenoxy)ethyl]piperazine-1,4-diium
CID 7263169
1-[5-(2-methoxyphenoxy)pentyl]piperidin-1-ium
CID 2304779
1-(4-naphthalen-1-yloxybutyl)piperidin-1-ium
CID 2057909
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428
4-(2-fluorophenoxy)butan-1-ol
CID 43509993
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2298409
1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium
CID 2195614
1-fluoro-2-(2-iodoethoxy)benzene
CID 64787952
4-benzyl-1-[2-(2-fluorophenoxy)ethyl]piperidin-1-ium
CID 7375813

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium?
The IUPAC name of 1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium (CID 2194718) is 1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium?
The canonical SMILES for 1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium is Fc1ccccc1OCCCC[NH+]1CC[NH2+]CC1.
What is the InChIKey of 1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium?
The InChIKey is NKXLVVWJBGREPH-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H21FN2O/c15-13-5-1-2-6-14(13)18-12-4-3-9-17-10-7-16-8-11-17/h1-2,5-6,16H,3-4,7-12H2/p+2.
What are the key properties of 1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium?
1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium has a molecular weight of 254.35 g/mol, XLogP of -0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium is sourced from PubChem (CID 2194718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).