3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline

C13H18F3N3O — CID 80734647

IUPAC3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
SMILESCOc1cc(N)cc(N2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C13H18F3N3O/c1-20-12-7-10(17)6-11(8-12)19-4-2-18(3-5-19)9-13(14,15)16/h6-8H,2-5,9,17H2,1H3
InChIKeySAIICVJUNLXJHC-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.96
Rot. Bonds3

About 3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline

3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline (PubChem CID 80734647) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
PubChem CID80734647
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
SMILESCOc1cc(N)cc(N2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C13H18F3N3O/c1-20-12-7-10(17)6-11(8-12)19-4-2-18(3-5-19)9-13(14,15)16/h6-8H,2-5,9,17H2,1H3
InChIKeySAIICVJUNLXJHC-UHFFFAOYSA-N
XLogP1.96
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.96
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

3-methoxy-5-(4-phenylpiperazin-1-yl)aniline
CID 80726785
3-(azepan-1-yl)-5-methoxyaniline
CID 80725876
3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline
CID 80731185
1-(3,5-dimethoxyphenyl)-4-ethylpiperazine
CID 143598581
3-(4-ethyl-4-methylpiperidin-1-yl)-5-methoxyaniline
CID 80735338
3-methoxy-5-(1,4-oxazepan-4-yl)aniline
CID 80735841
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline
CID 107453075
3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline
CID 80730674
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline
CID 80737825
2-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]acetamide
CID 69033368
1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
CID 104528796
3-methoxy-5-[3-(methoxymethyl)pyrrolidin-1-yl]aniline
CID 80735368

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
The IUPAC name of 3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline (CID 80734647) is 3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline.
What is the SMILES notation for 3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
The canonical SMILES for 3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline is COc1cc(N)cc(N2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of 3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
The InChIKey is SAIICVJUNLXJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-20-12-7-10(17)6-11(8-12)19-4-2-18(3-5-19)9-13(14,15)16/h6-8H,2-5,9,17H2,1H3.
What are the key properties of 3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline?
3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline has a molecular weight of 289.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 80734647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).