2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline

C16H18F3N3S — CID 19627017

IUPAC2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C16H18F3N3S/c17-16(18,19)12-3-4-15(14(20)10-12)22-7-5-21(6-8-22)11-13-2-1-9-23-13/h1-4,9-10H,5-8,11,20H2
InChIKeyJBHKOASNIPWRCW-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.67
Rot. Bonds3

About 2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline

2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline (PubChem CID 19627017) has the molecular formula C16H18F3N3S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
PubChem CID19627017
Molecular FormulaC16H18F3N3S
Molecular Weight341.40 g/mol
Exact Mass341.12
IUPAC Name2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C16H18F3N3S/c17-16(18,19)12-3-4-15(14(20)10-12)22-7-5-21(6-8-22)11-13-2-1-9-23-13/h1-4,9-10H,5-8,11,20H2
InChIKeyJBHKOASNIPWRCW-UHFFFAOYSA-N
XLogP3.67
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 102226461
2-(azetidin-1-yl)-5-(trifluoromethyl)aniline
CID 58829519
2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 19627015
1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 78805462
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-(trifluoromethyl)aniline
CID 16774509
6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 35903039
1-(2-methoxyphenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763703
1-(4-bromo-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 55378027
1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone
CID 56737448
1-N-methyl-1-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 43527368
5-(4-methylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine-4,6-diamine
CID 21101327
4-piperidin-1-yl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenol
CID 130451354

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline (CID 19627017) is 2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2cccs2)CC1.
What is the InChIKey of 2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline?
The InChIKey is JBHKOASNIPWRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3S/c17-16(18,19)12-3-4-15(14(20)10-12)22-7-5-21(6-8-22)11-13-2-1-9-23-13/h1-4,9-10H,5-8,11,20H2.
What are the key properties of 2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline?
2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline has a molecular weight of 341.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 19627017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).