3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline

C12H11BrF3N3 — CID 166491526

IUPAC3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline
SMILESCCn1cc(-c2ccc(N)cc2Br)c(C(F)(F)F)n1
InChIInChI=1S/C12H11BrF3N3/c1-2-19-6-9(11(18-19)12(14,15)16)8-4-3-7(17)5-10(8)13/h3-6H,2,17H2,1H3
InChIKeyNDILQRQOWBKAAD-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.93
Rot. Bonds2

About 3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline

3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline (PubChem CID 166491526) has the molecular formula C12H11BrF3N3 and a molecular weight of 334.14 g/mol. Its IUPAC name is 3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline
PubChem CID166491526
Molecular FormulaC12H11BrF3N3
Molecular Weight334.14 g/mol
Exact Mass333.01
IUPAC Name3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline
SMILESCCn1cc(-c2ccc(N)cc2Br)c(C(F)(F)F)n1
InChIInChI=1S/C12H11BrF3N3/c1-2-19-6-9(11(18-19)12(14,15)16)8-4-3-7(17)5-10(8)13/h3-6H,2,17H2,1H3
InChIKeyNDILQRQOWBKAAD-UHFFFAOYSA-N
XLogP3.93
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline?
The IUPAC name of 3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline (CID 166491526) is 3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline?
The canonical SMILES for 3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline is CCn1cc(-c2ccc(N)cc2Br)c(C(F)(F)F)n1.
What is the InChIKey of 3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline?
The InChIKey is NDILQRQOWBKAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3/c1-2-19-6-9(11(18-19)12(14,15)16)8-4-3-7(17)5-10(8)13/h3-6H,2,17H2,1H3.
What are the key properties of 3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline?
3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline has a molecular weight of 334.14 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 166491526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).