1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C11H12ClF3N2OS — CID 62491432

IUPAC1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(Cc2ccc(Cl)s2)CC1)C(F)(F)F
InChIInChI=1S/C11H12ClF3N2OS/c12-9-2-1-8(19-9)7-16-3-5-17(6-4-16)10(18)11(13,14)15/h1-2H,3-7H2
InChIKeyUSZKMVBQBRHLIX-UHFFFAOYSA-N
MW312.74 g/mol
LogP2.61
Rot. Bonds2

About 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 62491432) has the molecular formula C11H12ClF3N2OS and a molecular weight of 312.74 g/mol. Its IUPAC name is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID62491432
Molecular FormulaC11H12ClF3N2OS
Molecular Weight312.74 g/mol
Exact Mass312.03
IUPAC Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(Cc2ccc(Cl)s2)CC1)C(F)(F)F
InChIInChI=1S/C11H12ClF3N2OS/c12-9-2-1-8(19-9)7-16-3-5-17(6-4-16)10(18)11(13,14)15/h1-2H,3-7H2
InChIKeyUSZKMVBQBRHLIX-UHFFFAOYSA-N
XLogP2.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 64684882
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
(E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid
CID 60954103
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-5-hydroxypentan-1-one
CID 79199876
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79013048
2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 62854509
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30962910
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-hydroxypentan-1-one
CID 79204548
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 60937005
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]pentan-1-one
CID 103813295

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 62491432) is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCN(Cc2ccc(Cl)s2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is USZKMVBQBRHLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2OS/c12-9-2-1-8(19-9)7-16-3-5-17(6-4-16)10(18)11(13,14)15/h1-2H,3-7H2.
What are the key properties of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 312.74 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62491432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).