4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline

C13H14F3N3O — CID 139700273

IUPAC4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline
SMILESCc1ccc(N)c(OCc2cc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C13H14F3N3O/c1-8-3-4-10(17)11(5-8)20-7-9-6-12(13(14,15)16)18-19(9)2/h3-6H,7,17H2,1-2H3
InChIKeyTUFNEAAIUPYSTK-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.91
Rot. Bonds3

About 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline

4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline (PubChem CID 139700273) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline
PubChem CID139700273
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline
SMILESCc1ccc(N)c(OCc2cc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C13H14F3N3O/c1-8-3-4-10(17)11(5-8)20-7-9-6-12(13(14,15)16)18-19(9)2/h3-6H,7,17H2,1-2H3
InChIKeyTUFNEAAIUPYSTK-UHFFFAOYSA-N
XLogP2.91
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.91
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-[3,5-Diethyl-4-(4-fluoro-3-methyl-phenoxy)pyrazol-1-yl]ethanol
CID 9857241
2-[(3,5-Dimethylpyrazol-1-yl)methyl]-4-[(3-methoxyphenyl)methyl]morpholine
CID 53557852
2-[1-Methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholine
CID 110095038
2-[1-Methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholine
CID 110095039
2-[(1-ethyl-1H-pyrazol-5-yl)methoxy]aniline
CID 50896804
2-[(1,3-dimethyl-1H-pyrazol-4-yl)methoxy]aniline
CID 19626907
2-[3-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 38112868
N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 47071361
2-[(1-methyl-1H-pyrazol-5-yl)methoxy]aniline
CID 50896796
N-[4-methyl-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]propanamide
CID 19067677
N-[4-methyl-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]cyclopropanecarboxamide
CID 19067678
2-methyl-N-[4-methyl-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]propanamide
CID 19067683

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline?
The IUPAC name of 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline (CID 139700273) is 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline.
What is the SMILES notation for 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline?
The canonical SMILES for 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline is Cc1ccc(N)c(OCc2cc(C(F)(F)F)nn2C)c1.
What is the InChIKey of 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline?
The InChIKey is TUFNEAAIUPYSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-8-3-4-10(17)11(5-8)20-7-9-6-12(13(14,15)16)18-19(9)2/h3-6H,7,17H2,1-2H3.
What are the key properties of 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline?
4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline has a molecular weight of 285.27 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]aniline is sourced from PubChem (CID 139700273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).