1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone

C14H17F3N2OS — CID 119470392

IUPAC1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
SMILESCC1CNCCN1C(=O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2OS/c1-10-8-18-5-6-19(10)13(20)9-21-12-4-2-3-11(7-12)14(15,16)17/h2-4,7,10,18H,5-6,8-9H2,1H3
InChIKeyZLSJVHHIPCIHLG-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.62
Rot. Bonds3

About 1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone

1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone (PubChem CID 119470392) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone.

Molecular Properties

Compound Name1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
PubChem CID119470392
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
SMILESCC1CNCCN1C(=O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2OS/c1-10-8-18-5-6-19(10)13(20)9-21-12-4-2-3-11(7-12)14(15,16)17/h2-4,7,10,18H,5-6,8-9H2,1H3
InChIKeyZLSJVHHIPCIHLG-UHFFFAOYSA-N
XLogP2.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 62672588
1-(2-pyridin-3-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 120732170
2-(4-hydroxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone
CID 119470861
1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119466567
2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone
CID 119470906
N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide;hydrochloride
CID 119445325
2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119470905
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 86975378
N-(2-piperidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 119555497
3,3,3-trifluoro-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119471832
6-methyl-3-(2-methylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 119472896
3-(3-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297475

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone?
The IUPAC name of 1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone (CID 119470392) is 1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone.
What is the SMILES notation for 1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone?
The canonical SMILES for 1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone is CC1CNCCN1C(=O)CSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone?
The InChIKey is ZLSJVHHIPCIHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-10-8-18-5-6-19(10)13(20)9-21-12-4-2-3-11(7-12)14(15,16)17/h2-4,7,10,18H,5-6,8-9H2,1H3.
What are the key properties of 1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone?
1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone has a molecular weight of 318.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone is sourced from PubChem (CID 119470392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).