1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one

C16H21F3N2O2 — CID 82262939

IUPAC1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one
SMILESCOc1cc(C(F)(F)F)ccc1C(=O)C(C)CN1CCNCC1
InChIInChI=1S/C16H21F3N2O2/c1-11(10-21-7-5-20-6-8-21)15(22)13-4-3-12(16(17,18)19)9-14(13)23-2/h3-4,9,11,20H,5-8,10H2,1-2H3
InChIKeyJPZTVODBSODCGG-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.44
Rot. Bonds5

About 1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one

1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one (PubChem CID 82262939) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one
PubChem CID82262939
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one
SMILESCOc1cc(C(F)(F)F)ccc1C(=O)C(C)CN1CCNCC1
InChIInChI=1S/C16H21F3N2O2/c1-11(10-21-7-5-20-6-8-21)15(22)13-4-3-12(16(17,18)19)9-14(13)23-2/h3-4,9,11,20H,5-8,10H2,1-2H3
InChIKeyJPZTVODBSODCGG-UHFFFAOYSA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
1-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82264142
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171296986
1-(2,3-dimethyl-4-propoxyphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82266405
1-(4-fluoro-2-methoxyphenyl)-2-piperazin-1-ylethanone
CID 22355888
2-methyl-1-(5-methyl-2-propoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82263426
2-methyl-1-naphthalen-1-yl-3-piperazin-1-ylpropan-1-one
CID 82262999
1-(2-chloro-4-propoxyphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82267669
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214
1-[2-methoxy-4-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 121225637
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171297006

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one?
The IUPAC name of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one (CID 82262939) is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one?
The canonical SMILES for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one is COc1cc(C(F)(F)F)ccc1C(=O)C(C)CN1CCNCC1.
What is the InChIKey of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one?
The InChIKey is JPZTVODBSODCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-11(10-21-7-5-20-6-8-21)15(22)13-4-3-12(16(17,18)19)9-14(13)23-2/h3-4,9,11,20H,5-8,10H2,1-2H3.
What are the key properties of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one?
1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one has a molecular weight of 330.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82262939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).