1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine

C26H39FN2O — CID 23142578

IUPAC1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine
SMILESCC1(C)C=C(c2cc(F)ccc2N2CCN(CC3CCOCC3)CC2)CC(C)(C)C1
InChIInChI=1S/C26H39FN2O/c1-25(2)16-21(17-26(3,4)19-25)23-15-22(27)5-6-24(23)29-11-9-28(10-12-29)18-20-7-13-30-14-8-20/h5-6,15-16,20H,7-14,17-19H2,1-4H3
InChIKeyUYKWXXSFEPGUBS-UHFFFAOYSA-N
MW414.61 g/mol
LogP5.60
Rot. Bonds4

About 1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine

1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine (PubChem CID 23142578) has the molecular formula C26H39FN2O and a molecular weight of 414.61 g/mol. Its IUPAC name is 1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine
PubChem CID23142578
Molecular FormulaC26H39FN2O
Molecular Weight414.61 g/mol
Exact Mass414.30
IUPAC Name1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine
SMILESCC1(C)C=C(c2cc(F)ccc2N2CCN(CC3CCOCC3)CC2)CC(C)(C)C1
InChIInChI=1S/C26H39FN2O/c1-25(2)16-21(17-26(3,4)19-25)23-15-22(27)5-6-24(23)29-11-9-28(10-12-29)18-20-7-13-30-14-8-20/h5-6,15-16,20H,7-14,17-19H2,1-4H3
InChIKeyUYKWXXSFEPGUBS-UHFFFAOYSA-N
XLogP5.60
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine?
The IUPAC name of 1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine (CID 23142578) is 1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine.
What is the SMILES notation for 1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine?
The canonical SMILES for 1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine is CC1(C)C=C(c2cc(F)ccc2N2CCN(CC3CCOCC3)CC2)CC(C)(C)C1.
What is the InChIKey of 1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine?
The InChIKey is UYKWXXSFEPGUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN2O/c1-25(2)16-21(17-26(3,4)19-25)23-15-22(27)5-6-24(23)29-11-9-28(10-12-29)18-20-7-13-30-14-8-20/h5-6,15-16,20H,7-14,17-19H2,1-4H3.
What are the key properties of 1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine?
1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine has a molecular weight of 414.61 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine is sourced from PubChem (CID 23142578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).