(2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone

C14H17F3N2O — CID 82249866

IUPAC(2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(F)c(F)c2F)C(C)(C)CN1
InChIInChI=1S/C14H17F3N2O/c1-8-6-19(14(2,3)7-18-8)13(20)9-4-5-10(15)12(17)11(9)16/h4-5,8,18H,6-7H2,1-3H3
InChIKeyCJZULLIQPACDOJ-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.32
Rot. Bonds1

About (2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone

(2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone (PubChem CID 82249866) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is (2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone
PubChem CID82249866
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name(2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(F)c(F)c2F)C(C)(C)CN1
InChIInChI=1S/C14H17F3N2O/c1-8-6-19(14(2,3)7-18-8)13(20)9-4-5-10(15)12(17)11(9)16/h4-5,8,18H,6-7H2,1-3H3
InChIKeyCJZULLIQPACDOJ-UHFFFAOYSA-N
XLogP2.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone?
The IUPAC name of (2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone (CID 82249866) is (2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(F)c(F)c2F)C(C)(C)CN1.
What is the InChIKey of (2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone?
The InChIKey is CJZULLIQPACDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-8-6-19(14(2,3)7-18-8)13(20)9-4-5-10(15)12(17)11(9)16/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of (2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone?
(2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone has a molecular weight of 286.30 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trifluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 82249866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).