3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one

C19H27F3N2O — CID 142156586

IUPAC3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one
SMILESCC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C19H27F3N2O/c1-14(15-6-5-7-16(12-15)19(20,21)22)23-8-10-24(11-9-23)17(25)13-18(2,3)4/h5-7,12,14H,8-11,13H2,1-4H3
InChIKeyFGXGBYOPXSGGCN-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.35
Rot. Bonds3

About 3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one

3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one (PubChem CID 142156586) has the molecular formula C19H27F3N2O and a molecular weight of 356.43 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one
PubChem CID142156586
Molecular FormulaC19H27F3N2O
Molecular Weight356.43 g/mol
Exact Mass356.21
IUPAC Name3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one
SMILESCC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C19H27F3N2O/c1-14(15-6-5-7-16(12-15)19(20,21)22)23-8-10-24(11-9-23)17(25)13-18(2,3)4/h5-7,12,14H,8-11,13H2,1-4H3
InChIKeyFGXGBYOPXSGGCN-UHFFFAOYSA-N
XLogP4.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 92754709
1-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 51126470
1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30493587
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
[1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 46104732
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 63890426
3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110798978
4-methyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]pentan-1-one
CID 56552591
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one (CID 142156586) is 3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one is CC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one?
The InChIKey is FGXGBYOPXSGGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O/c1-14(15-6-5-7-16(12-15)19(20,21)22)23-8-10-24(11-9-23)17(25)13-18(2,3)4/h5-7,12,14H,8-11,13H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one has a molecular weight of 356.43 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 142156586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).