2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline

C13H14F3N3 — CID 170835769

IUPAC2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline
SMILESCC(C)n1cc(-c2ccc(C(F)(F)F)cc2N)cn1
InChIInChI=1S/C13H14F3N3/c1-8(2)19-7-9(6-18-19)11-4-3-10(5-12(11)17)13(14,15)16/h3-8H,17H2,1-2H3
InChIKeyWTVGLHVAYCXNEV-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.73
Rot. Bonds2

About 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline

2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline (PubChem CID 170835769) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline
PubChem CID170835769
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline
SMILESCC(C)n1cc(-c2ccc(C(F)(F)F)cc2N)cn1
InChIInChI=1S/C13H14F3N3/c1-8(2)19-7-9(6-18-19)11-4-3-10(5-12(11)17)13(14,15)16/h3-8H,17H2,1-2H3
InChIKeyWTVGLHVAYCXNEV-UHFFFAOYSA-N
XLogP3.73
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.73
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

2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline
CID 171391053
3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline
CID 171906281
2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)aniline
CID 167459732
4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine
CID 178120715
3-(1-propan-2-ylpyrazol-4-yl)oxy-5-(trifluoromethyl)aniline
CID 116800544
2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
CID 16754337
4-(1-propan-2-ylpyrazol-4-yl)naphthalen-1-ol
CID 171396888
2-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline
CID 96763613
6-(1-propan-2-ylpyrazol-4-yl)oxy-4-(trifluoromethyl)pyridin-2-amine
CID 102720115
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 103825746
2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)phenol
CID 172879520
5-[3-(difluoromethyl)-4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine
CID 172700750

Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline (CID 170835769) is 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline is CC(C)n1cc(-c2ccc(C(F)(F)F)cc2N)cn1.
What is the InChIKey of 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline?
The InChIKey is WTVGLHVAYCXNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-8(2)19-7-9(6-18-19)11-4-3-10(5-12(11)17)13(14,15)16/h3-8H,17H2,1-2H3.
What are the key properties of 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline?
2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline has a molecular weight of 269.27 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 170835769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).