1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine

C11H16ClFN2 — CID 143004822

IUPAC1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine
SMILESFC1=C(CN2CCNCC2)C(Cl)=CCC1
InChIInChI=1S/C11H16ClFN2/c12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h2,14H,1,3-8H2
InChIKeyIXNKFNREVRPHEC-UHFFFAOYSA-N
MW230.71 g/mol
LogP2.03
Rot. Bonds2

About 1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine

1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine (PubChem CID 143004822) has the molecular formula C11H16ClFN2 and a molecular weight of 230.71 g/mol. Its IUPAC name is 1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine
PubChem CID143004822
Molecular FormulaC11H16ClFN2
Molecular Weight230.71 g/mol
Exact Mass230.10
IUPAC Name1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine
SMILESFC1=C(CN2CCNCC2)C(Cl)=CCC1
InChIInChI=1S/C11H16ClFN2/c12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h2,14H,1,3-8H2
InChIKeyIXNKFNREVRPHEC-UHFFFAOYSA-N
XLogP2.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine?
The IUPAC name of 1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine (CID 143004822) is 1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine.
What is the SMILES notation for 1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine?
The canonical SMILES for 1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine is FC1=C(CN2CCNCC2)C(Cl)=CCC1.
What is the InChIKey of 1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine?
The InChIKey is IXNKFNREVRPHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2/c12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h2,14H,1,3-8H2.
What are the key properties of 1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine?
1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine has a molecular weight of 230.71 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-fluorocyclohexa-1,5-dien-1-yl)methyl]piperazine is sourced from PubChem (CID 143004822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).