3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline

C16H17F2N3 — CID 60875546

IUPAC3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline
SMILESNc1cc(F)cc(N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C16H17F2N3/c17-12-1-3-15(4-2-12)20-5-7-21(8-6-20)16-10-13(18)9-14(19)11-16/h1-4,9-11H,5-8,19H2
InChIKeyQMKXVHAIRFTZDR-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.87
Rot. Bonds2

About 3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline

3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline (PubChem CID 60875546) has the molecular formula C16H17F2N3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline
PubChem CID60875546
Molecular FormulaC16H17F2N3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline
SMILESNc1cc(F)cc(N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C16H17F2N3/c17-12-1-3-15(4-2-12)20-5-7-21(8-6-20)16-10-13(18)9-14(19)11-16/h1-4,9-11H,5-8,19H2
InChIKeyQMKXVHAIRFTZDR-UHFFFAOYSA-N
XLogP2.87
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-fluorophenyl)piperazin-1-yl]aniline
CID 28799981
3-(2,5-dihydropyrrol-1-yl)-5-fluoroaniline
CID 107335472
3-[4-(2-chlorophenyl)piperazin-1-yl]-5-fluoroaniline
CID 60877080
3-fluoro-5-(4-methylpiperidin-1-yl)aniline
CID 60874969
3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992237
[1-(3-amino-5-fluorophenyl)piperidin-4-yl]methanol
CID 60877658
1-(4-fluorophenyl)-4-sulfanylpiperazine
CID 123797629
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline
CID 91684405
5-fluoro-3-N-(4-morpholin-4-ylphenyl)benzene-1,3-diamine
CID 63179447
3-fluoro-5-(6-fluoro-2,3-dihydroindol-1-yl)aniline
CID 103493897
1-[(3,5-dimethylphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 174368347
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline?
The IUPAC name of 3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline (CID 60875546) is 3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline.
What is the SMILES notation for 3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline?
The canonical SMILES for 3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline is Nc1cc(F)cc(N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline?
The InChIKey is QMKXVHAIRFTZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3/c17-12-1-3-15(4-2-12)20-5-7-21(8-6-20)16-10-13(18)9-14(19)11-16/h1-4,9-11H,5-8,19H2.
What are the key properties of 3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline?
3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline has a molecular weight of 289.33 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline is sourced from PubChem (CID 60875546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).