N-ethyl-3-fluoro-4-piperazin-1-ylaniline

C12H18FN3 — CID 70934986

IUPACN-ethyl-3-fluoro-4-piperazin-1-ylaniline
SMILESCCNc1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C12H18FN3/c1-2-15-10-3-4-12(11(13)9-10)16-7-5-14-6-8-16/h3-4,9,14-15H,2,5-8H2,1H3
InChIKeyFVQLWENNKFPYLB-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.67
Rot. Bonds3

About N-ethyl-3-fluoro-4-piperazin-1-ylaniline

N-ethyl-3-fluoro-4-piperazin-1-ylaniline (PubChem CID 70934986) has the molecular formula C12H18FN3 and a molecular weight of 223.30 g/mol. Its IUPAC name is N-ethyl-3-fluoro-4-piperazin-1-ylaniline.

Molecular Properties

Compound NameN-ethyl-3-fluoro-4-piperazin-1-ylaniline
PubChem CID70934986
Molecular FormulaC12H18FN3
Molecular Weight223.30 g/mol
Exact Mass223.15
IUPAC NameN-ethyl-3-fluoro-4-piperazin-1-ylaniline
SMILESCCNc1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C12H18FN3/c1-2-15-10-3-4-12(11(13)9-10)16-7-5-14-6-8-16/h3-4,9,14-15H,2,5-8H2,1H3
InChIKeyFVQLWENNKFPYLB-UHFFFAOYSA-N
XLogP1.67
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-fluoro-4-morpholin-4-ylaniline
CID 123788462
N-(3-fluoro-4-piperazin-1-ylphenyl)acetamide
CID 20785639
3-fluoro-N-(piperidin-4-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 79707391
1-(4-chloro-2-fluorophenyl)piperazine
CID 2783123
(3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium
CID 142440447
acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide
CID 143923829
1-(2,4-difluorophenyl)piperazine;pyrrolidine
CID 143374840
1-(2-fluoro-4-methylsulfinylphenyl)piperazine
CID 135346718
2-(3-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
CID 87765798
tert-butyl formate;3-fluoro-4-piperazin-1-ylphenol
CID 174458308
ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide
CID 167510609
2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methylpentanamide
CID 60928269

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-fluoro-4-piperazin-1-ylaniline?
The IUPAC name of N-ethyl-3-fluoro-4-piperazin-1-ylaniline (CID 70934986) is N-ethyl-3-fluoro-4-piperazin-1-ylaniline.
What is the SMILES notation for N-ethyl-3-fluoro-4-piperazin-1-ylaniline?
The canonical SMILES for N-ethyl-3-fluoro-4-piperazin-1-ylaniline is CCNc1ccc(N2CCNCC2)c(F)c1.
What is the InChIKey of N-ethyl-3-fluoro-4-piperazin-1-ylaniline?
The InChIKey is FVQLWENNKFPYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3/c1-2-15-10-3-4-12(11(13)9-10)16-7-5-14-6-8-16/h3-4,9,14-15H,2,5-8H2,1H3.
What are the key properties of N-ethyl-3-fluoro-4-piperazin-1-ylaniline?
N-ethyl-3-fluoro-4-piperazin-1-ylaniline has a molecular weight of 223.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-fluoro-4-piperazin-1-ylaniline is sourced from PubChem (CID 70934986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).