1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine

C16H23F3N2 — CID 142952246

IUPAC1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine
SMILESCN1CCN(c2ccc(CCCCC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H23F3N2/c1-20-10-12-21(13-11-20)15-7-5-14(6-8-15)4-2-3-9-16(17,18)19/h5-8H,2-4,9-13H2,1H3
InChIKeyKRYNBASGWZZTHJ-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.71
Rot. Bonds5

About 1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine

1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine (PubChem CID 142952246) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine
PubChem CID142952246
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine
SMILESCN1CCN(c2ccc(CCCCC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H23F3N2/c1-20-10-12-21(13-11-20)15-7-5-14(6-8-15)4-2-3-9-16(17,18)19/h5-8H,2-4,9-13H2,1H3
InChIKeyKRYNBASGWZZTHJ-UHFFFAOYSA-N
XLogP3.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine?
The IUPAC name of 1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine (CID 142952246) is 1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine?
The canonical SMILES for 1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine is CN1CCN(c2ccc(CCCCC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine?
The InChIKey is KRYNBASGWZZTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-20-10-12-21(13-11-20)15-7-5-14(6-8-15)4-2-3-9-16(17,18)19/h5-8H,2-4,9-13H2,1H3.
What are the key properties of 1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine?
1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine has a molecular weight of 300.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine is sourced from PubChem (CID 142952246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).