1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine

C12H17FN2 — CID 142930825

IUPAC1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine
SMILESCC1=CC(N2CCNCC2)=CCC=C1F
InChIInChI=1S/C12H17FN2/c1-10-9-11(3-2-4-12(10)13)15-7-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChIKeyNZJIYZSOXQTDGD-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.98
Rot. Bonds1

About 1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine

1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine (PubChem CID 142930825) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine.

Molecular Properties

Compound Name1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine
PubChem CID142930825
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine
SMILESCC1=CC(N2CCNCC2)=CCC=C1F
InChIInChI=1S/C12H17FN2/c1-10-9-11(3-2-4-12(10)13)15-7-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChIKeyNZJIYZSOXQTDGD-UHFFFAOYSA-N
XLogP1.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2Z,4Z,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-4-yl]piperazine
CID 88281887
(3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine
CID 88576759
2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine
CID 88903206
1-(4-Fluorocyclohexa-1,5-dien-1-yl)piperazine
CID 89140548
(1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
CID 89473881
3-Fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
CID 89473979
(1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine
CID 89473983
(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 90140855
1-(2-Fluorohexa-1,3-dien-3-yl)-3-methylpiperazine
CID 123503621
1-(6-Fluorocyclohepta-1,6-dien-1-yl)piperazine
CID 123623423
1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine
CID 142099573
1-(4-Fluorocyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine
CID 142099582

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine?
The IUPAC name of 1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine (CID 142930825) is 1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine.
What is the SMILES notation for 1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine?
The canonical SMILES for 1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine is CC1=CC(N2CCNCC2)=CCC=C1F.
What is the InChIKey of 1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine?
The InChIKey is NZJIYZSOXQTDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2/c1-10-9-11(3-2-4-12(10)13)15-7-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3.
What are the key properties of 1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine?
1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine has a molecular weight of 208.28 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine is sourced from PubChem (CID 142930825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).