1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one

C16H21F3N2O — CID 119576666

IUPAC1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCC1CN(C(=O)CC(C)c2cccc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C16H21F3N2O/c1-11(8-15(22)21-7-6-20-12(2)10-21)13-4-3-5-14(9-13)16(17,18)19/h3-5,9,11-12,20H,6-8,10H2,1-2H3
InChIKeyCVGBPHNSGXYEAK-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.02
Rot. Bonds3

About 1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one

1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 119576666) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one
PubChem CID119576666
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCC1CN(C(=O)CC(C)c2cccc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C16H21F3N2O/c1-11(8-15(22)21-7-6-20-12(2)10-21)13-4-3-5-14(9-13)16(17,18)19/h3-5,9,11-12,20H,6-8,10H2,1-2H3
InChIKeyCVGBPHNSGXYEAK-UHFFFAOYSA-N
XLogP3.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007
(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124688507
1-[3-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119488101
4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119239777
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
2-[4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248672
2-[(2R)-4-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 124692935
1-(3-methylpiperazin-1-yl)-3-pyridin-4-ylbutan-1-one
CID 122147864
(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693043
3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119579126
(3S)-3-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124694280
(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124591145

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one (CID 119576666) is 1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one is CC1CN(C(=O)CC(C)c2cccc(C(F)(F)F)c2)CCN1.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is CVGBPHNSGXYEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-11(8-15(22)21-7-6-20-12(2)10-21)13-4-3-5-14(9-13)16(17,18)19/h3-5,9,11-12,20H,6-8,10H2,1-2H3.
What are the key properties of 1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one?
1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 314.35 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 119576666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).