1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine

C11H17FN2 — CID 123598247

IUPAC1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine
SMILESCC1CC=C(F)C=C1N1CCNCC1
InChIInChI=1S/C11H17FN2/c1-9-2-3-10(12)8-11(9)14-6-4-13-5-7-14/h3,8-9,13H,2,4-7H2,1H3
InChIKeyXYELUWOEAOFQJH-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.67
Rot. Bonds1

About 1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine

1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine (PubChem CID 123598247) has the molecular formula C11H17FN2 and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine.

Molecular Properties

Compound Name1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine
PubChem CID123598247
Molecular FormulaC11H17FN2
Molecular Weight196.27 g/mol
Exact Mass196.14
IUPAC Name1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine
SMILESCC1CC=C(F)C=C1N1CCNCC1
InChIInChI=1S/C11H17FN2/c1-9-2-3-10(12)8-11(9)14-6-4-13-5-7-14/h3,8-9,13H,2,4-7H2,1H3
InChIKeyXYELUWOEAOFQJH-UHFFFAOYSA-N
XLogP1.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5,5,6,6-Tetrafluorocyclohexa-1,3-dien-1-yl)piperazine
CID 87668495
(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
(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
(2R)-4-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-dimethylpiperazine
CID 90268007
1-(3,5-Difluorocyclohexa-1,3-dien-1-yl)piperazine
CID 91293090
1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine
CID 131995787
N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine
CID 139332591
4-(4-Ethylpiperazin-1-yl)-4-fluorocyclohexa-1,5-dien-1-amine
CID 140764211
(2R,5S)-1-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-2,5-dimethylpiperazine
CID 141346483
1-Methyl-4-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine
CID 142129067
Ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine
CID 142167043

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine?
The IUPAC name of 1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine (CID 123598247) is 1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine.
What is the SMILES notation for 1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine?
The canonical SMILES for 1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine is CC1CC=C(F)C=C1N1CCNCC1.
What is the InChIKey of 1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine?
The InChIKey is XYELUWOEAOFQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2/c1-9-2-3-10(12)8-11(9)14-6-4-13-5-7-14/h3,8-9,13H,2,4-7H2,1H3.
What are the key properties of 1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine?
1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine has a molecular weight of 196.27 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine is sourced from PubChem (CID 123598247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).