1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine

C17H25F3N2 — CID 152876391

IUPAC1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
SMILESCCC(C)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H25F3N2/c1-4-13(2)14-5-6-15(16(11-14)17(18,19)20)12-22-9-7-21(3)8-10-22/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyUAMVKIKGRBODSN-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.97
Rot. Bonds4

About 1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine

1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine (PubChem CID 152876391) has the molecular formula C17H25F3N2 and a molecular weight of 314.40 g/mol. Its IUPAC name is 1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
PubChem CID152876391
Molecular FormulaC17H25F3N2
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC Name1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
SMILESCCC(C)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H25F3N2/c1-4-13(2)14-5-6-15(16(11-14)17(18,19)20)12-22-9-7-21(3)8-10-22/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyUAMVKIKGRBODSN-UHFFFAOYSA-N
XLogP3.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine (CID 152876391) is 1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine is CCC(C)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The InChIKey is UAMVKIKGRBODSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2/c1-4-13(2)14-5-6-15(16(11-14)17(18,19)20)12-22-9-7-21(3)8-10-22/h5-6,11,13H,4,7-10,12H2,1-3H3.
What are the key properties of 1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine has a molecular weight of 314.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 152876391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).