1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine

C20H19F3N4 — CID 71944102

IUPAC1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine
SMILESFC(F)(F)c1ccc(CN2CCN(c3nncc4ccccc34)CC2)cc1
InChIInChI=1S/C20H19F3N4/c21-20(22,23)17-7-5-15(6-8-17)14-26-9-11-27(12-10-26)19-18-4-2-1-3-16(18)13-24-25-19/h1-8,13H,9-12,14H2
InChIKeyJYNLFIGBLJBSQN-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.97
Rot. Bonds3

About 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine

1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine (PubChem CID 71944102) has the molecular formula C20H19F3N4 and a molecular weight of 372.39 g/mol. Its IUPAC name is 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine.

Molecular Properties

Compound Name1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine
PubChem CID71944102
Molecular FormulaC20H19F3N4
Molecular Weight372.39 g/mol
Exact Mass372.16
IUPAC Name1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine
SMILESFC(F)(F)c1ccc(CN2CCN(c3nncc4ccccc34)CC2)cc1
InChIInChI=1S/C20H19F3N4/c21-20(22,23)17-7-5-15(6-8-17)14-26-9-11-27(12-10-26)19-18-4-2-1-3-16(18)13-24-25-19/h1-8,13H,9-12,14H2
InChIKeyJYNLFIGBLJBSQN-UHFFFAOYSA-N
XLogP3.97
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine?
The IUPAC name of 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine (CID 71944102) is 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine.
What is the SMILES notation for 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine?
The canonical SMILES for 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine is FC(F)(F)c1ccc(CN2CCN(c3nncc4ccccc34)CC2)cc1.
What is the InChIKey of 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine?
The InChIKey is JYNLFIGBLJBSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4/c21-20(22,23)17-7-5-15(6-8-17)14-26-9-11-27(12-10-26)19-18-4-2-1-3-16(18)13-24-25-19/h1-8,13H,9-12,14H2.
What are the key properties of 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine?
1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine has a molecular weight of 372.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine is sourced from PubChem (CID 71944102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).