3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline

C12H12F3N3O — CID 163387255

IUPAC3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline
SMILESCn1ccc(-c2cccc(N)c2OCC(F)(F)F)n1
InChIInChI=1S/C12H12F3N3O/c1-18-6-5-10(17-18)8-3-2-4-9(16)11(8)19-7-12(13,14)15/h2-6H,7,16H2,1H3
InChIKeyJEEAVDXOWLANNA-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.61
Rot. Bonds3

About 3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline

3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 163387255) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID163387255
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline
SMILESCn1ccc(-c2cccc(N)c2OCC(F)(F)F)n1
InChIInChI=1S/C12H12F3N3O/c1-18-6-5-10(17-18)8-3-2-4-9(16)11(8)19-7-12(13,14)15/h2-6H,7,16H2,1H3
InChIKeyJEEAVDXOWLANNA-UHFFFAOYSA-N
XLogP2.61
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.61
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-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
5-(4-Butoxy-phenyl)-1-methyl-1H-pyrazole
CID 11195591
3-(4-Butoxy-phenyl)-1-methyl-2H-pyrazol-1-ium
CID 44366980
5-(2-Methoxyphenyl)-1-methyl-1H-pyrazole
CID 21722232
3-(4-Butoxyphenyl)-1-methylpyrazole
CID 11229979
1-(2,2-difluoroethyl)-N-(2-methoxybenzyl)-1H-pyrazol-4-amine
CID 25247606
N-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-(1-methyl-1H-pyrazol-5-yl)propan-1-amine
CID 50972894
2-[(1-ethyl-1H-pyrazol-5-yl)methoxy]aniline
CID 50896804
4-[(1,5-dimethyl-1H-pyrazol-4-yl)methoxy]aniline
CID 19626857
4-((1-Ethyl-3-methyl-1H-pyrazol-4-yl)methoxy)aniline
CID 19626859
2-[(1,3-dimethyl-1H-pyrazol-4-yl)methoxy]aniline
CID 19626907
4-((1,5-Dimethyl-1H-pyrazol-4-yl)methoxy)-3-fluoroaniline
CID 19627213

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline (CID 163387255) is 3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline is Cn1ccc(-c2cccc(N)c2OCC(F)(F)F)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is JEEAVDXOWLANNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-18-6-5-10(17-18)8-3-2-4-9(16)11(8)19-7-12(13,14)15/h2-6H,7,16H2,1H3.
What are the key properties of 3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline?
3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 271.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 163387255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).