1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine

C12H19FN2 — CID 123342972

IUPAC1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine
SMILESCN1CCN(CC2=CC=C(F)CC2)CC1
InChIInChI=1S/C12H19FN2/c1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11/h2,4H,3,5-10H2,1H3
InChIKeyXPRZPPPHYPWLBB-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.81
Rot. Bonds2

About 1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine

1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine (PubChem CID 123342972) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine
PubChem CID123342972
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine
SMILESCN1CCN(CC2=CC=C(F)CC2)CC1
InChIInChI=1S/C12H19FN2/c1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11/h2,4H,3,5-10H2,1H3
InChIKeyXPRZPPPHYPWLBB-UHFFFAOYSA-N
XLogP1.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine (CID 123342972) is 1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine is CN1CCN(CC2=CC=C(F)CC2)CC1.
What is the InChIKey of 1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine?
The InChIKey is XPRZPPPHYPWLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11/h2,4H,3,5-10H2,1H3.
What are the key properties of 1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine?
1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine has a molecular weight of 210.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine is sourced from PubChem (CID 123342972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).