1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C18H25F3N2O2 — CID 55746191

IUPAC1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(C)CCN1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H25F3N2O2/c1-14(2)7-8-22-9-11-23(12-10-22)17(24)13-15-3-5-16(6-4-15)25-18(19,20)21/h3-6,14H,7-13H2,1-2H3
InChIKeyUSIVZBPAKYQJPO-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.32
Rot. Bonds6

About 1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 55746191) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID55746191
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(C)CCN1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H25F3N2O2/c1-14(2)7-8-22-9-11-23(12-10-22)17(24)13-15-3-5-16(6-4-15)25-18(19,20)21/h3-6,14H,7-13H2,1-2H3
InChIKeyUSIVZBPAKYQJPO-UHFFFAOYSA-N
XLogP3.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075008
2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60964119
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
2-(2-methoxyphenyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 60506594
1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113075017
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 80660719
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 119381637
tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
CID 67443015
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 139547947
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 78880225

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 55746191) is 1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is CC(C)CCN1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is USIVZBPAKYQJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-14(2)7-8-22-9-11-23(12-10-22)17(24)13-15-3-5-16(6-4-15)25-18(19,20)21/h3-6,14H,7-13H2,1-2H3.
What are the key properties of 1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 358.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 55746191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).