6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine

C12H20FN3 — CID 118296270

IUPAC6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine
SMILESCCN1CCN(C2(F)C=CC=CC2N)CC1
InChIInChI=1S/C12H20FN3/c1-2-15-7-9-16(10-8-15)12(13)6-4-3-5-11(12)14/h3-6,11H,2,7-10,14H2,1H3
InChIKeyWDLVSKQTZPSQPN-UHFFFAOYSA-N
MW225.31 g/mol
LogP0.74
Rot. Bonds2

About 6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine

6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine (PubChem CID 118296270) has the molecular formula C12H20FN3 and a molecular weight of 225.31 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine
PubChem CID118296270
Molecular FormulaC12H20FN3
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Name6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine
SMILESCCN1CCN(C2(F)C=CC=CC2N)CC1
InChIInChI=1S/C12H20FN3/c1-2-15-7-9-16(10-8-15)12(13)6-4-3-5-11(12)14/h3-6,11H,2,7-10,14H2,1H3
InChIKeyWDLVSKQTZPSQPN-UHFFFAOYSA-N
XLogP0.74
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine (CID 118296270) is 6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine is CCN1CCN(C2(F)C=CC=CC2N)CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine?
The InChIKey is WDLVSKQTZPSQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3/c1-2-15-7-9-16(10-8-15)12(13)6-4-3-5-11(12)14/h3-6,11H,2,7-10,14H2,1H3.
What are the key properties of 6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine?
6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine has a molecular weight of 225.31 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 118296270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).