2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline

C12H15ClF3N3 — CID 104834492

IUPAC2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
SMILESNc1c(Cl)cccc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H15ClF3N3/c13-9-2-1-3-10(11(9)17)19-6-4-18(5-7-19)8-12(14,15)16/h1-3H,4-8,17H2
InChIKeyGSWLOAMXYHCWRE-UHFFFAOYSA-N
MW293.72 g/mol
LogP2.61
Rot. Bonds2

About 2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline

2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline (PubChem CID 104834492) has the molecular formula C12H15ClF3N3 and a molecular weight of 293.72 g/mol. Its IUPAC name is 2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
PubChem CID104834492
Molecular FormulaC12H15ClF3N3
Molecular Weight293.72 g/mol
Exact Mass293.09
IUPAC Name2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
SMILESNc1c(Cl)cccc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H15ClF3N3/c13-9-2-1-3-10(11(9)17)19-6-4-18(5-7-19)8-12(14,15)16/h1-3H,4-8,17H2
InChIKeyGSWLOAMXYHCWRE-UHFFFAOYSA-N
XLogP2.61
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-N-methylmethanamine
CID 62967711
2-chloro-6-(4-cyclopropylpiperazin-1-yl)aniline
CID 104834247
2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanamine
CID 63784808
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde
CID 62968933
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 62966714
2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 79515591
2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline
CID 158515954
2-(8-azaspiro[4.5]decan-8-yl)-6-chloroaniline
CID 104834515
2-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)aniline
CID 67533765
5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 62969105
5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 81218405
2-chloro-6-(1,4-oxazepan-4-yl)aniline
CID 104834491

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
The IUPAC name of 2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline (CID 104834492) is 2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline.
What is the SMILES notation for 2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
The canonical SMILES for 2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline is Nc1c(Cl)cccc1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
The InChIKey is GSWLOAMXYHCWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3/c13-9-2-1-3-10(11(9)17)19-6-4-18(5-7-19)8-12(14,15)16/h1-3H,4-8,17H2.
What are the key properties of 2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline has a molecular weight of 293.72 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 104834492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).