5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine

C13H20FN3O — CID 146517314

IUPAC5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(N2CCN(C3COC3)CC2)C(F)=C1
InChIInChI=1S/C13H20FN3O/c14-12-7-10(15)1-2-13(12)17-5-3-16(4-6-17)11-8-18-9-11/h1,7,11,13H,2-6,8-9,15H2
InChIKeyUMUCDGFXHPFCHE-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.47
Rot. Bonds2

About 5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine

5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 146517314) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine
PubChem CID146517314
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(N2CCN(C3COC3)CC2)C(F)=C1
InChIInChI=1S/C13H20FN3O/c14-12-7-10(15)1-2-13(12)17-5-3-16(4-6-17)11-8-18-9-11/h1,7,11,13H,2-6,8-9,15H2
InChIKeyUMUCDGFXHPFCHE-UHFFFAOYSA-N
XLogP0.47
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine (CID 146517314) is 5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine is NC1=CCC(N2CCN(C3COC3)CC2)C(F)=C1.
What is the InChIKey of 5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine?
The InChIKey is UMUCDGFXHPFCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c14-12-7-10(15)1-2-13(12)17-5-3-16(4-6-17)11-8-18-9-11/h1,7,11,13H,2-6,8-9,15H2.
What are the key properties of 5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine?
5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine has a molecular weight of 253.32 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 146517314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).