1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine

C14H19F5N2 — CID 162551802

IUPAC1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine
SMILESCC1=CCC(C(F)(F)C(F)(F)F)C(CN2CCNCC2)=C1
InChIInChI=1S/C14H19F5N2/c1-10-2-3-12(13(15,16)14(17,18)19)11(8-10)9-21-6-4-20-5-7-21/h2,8,12,20H,3-7,9H2,1H3
InChIKeyBICMFRCKMOZDIY-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.98
Rot. Bonds3

About 1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine

1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine (PubChem CID 162551802) has the molecular formula C14H19F5N2 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine
PubChem CID162551802
Molecular FormulaC14H19F5N2
Molecular Weight310.31 g/mol
Exact Mass310.15
IUPAC Name1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine
SMILESCC1=CCC(C(F)(F)C(F)(F)F)C(CN2CCNCC2)=C1
InChIInChI=1S/C14H19F5N2/c1-10-2-3-12(13(15,16)14(17,18)19)11(8-10)9-21-6-4-20-5-7-21/h2,8,12,20H,3-7,9H2,1H3
InChIKeyBICMFRCKMOZDIY-UHFFFAOYSA-N
XLogP2.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine?
The IUPAC name of 1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine (CID 162551802) is 1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine.
What is the SMILES notation for 1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine?
The canonical SMILES for 1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine is CC1=CCC(C(F)(F)C(F)(F)F)C(CN2CCNCC2)=C1.
What is the InChIKey of 1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine?
The InChIKey is BICMFRCKMOZDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F5N2/c1-10-2-3-12(13(15,16)14(17,18)19)11(8-10)9-21-6-4-20-5-7-21/h2,8,12,20H,3-7,9H2,1H3.
What are the key properties of 1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine?
1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine has a molecular weight of 310.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine is sourced from PubChem (CID 162551802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).