4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline

C10H7BrF3N3 — CID 129047214

IUPAC4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(-n2ccc(Br)n2)c(C(F)(F)F)c1
InChIInChI=1S/C10H7BrF3N3/c11-9-3-4-17(16-9)8-2-1-6(15)5-7(8)10(12,13)14/h1-5H,15H2
InChIKeyMDMRBZLHHMPVDP-UHFFFAOYSA-N
MW306.09 g/mol
LogP3.24
Rot. Bonds1

About 4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline

4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline (PubChem CID 129047214) has the molecular formula C10H7BrF3N3 and a molecular weight of 306.09 g/mol. Its IUPAC name is 4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline
PubChem CID129047214
Molecular FormulaC10H7BrF3N3
Molecular Weight306.09 g/mol
Exact Mass304.98
IUPAC Name4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(-n2ccc(Br)n2)c(C(F)(F)F)c1
InChIInChI=1S/C10H7BrF3N3/c11-9-3-4-17(16-9)8-2-1-6(15)5-7(8)10(12,13)14/h1-5H,15H2
InChIKeyMDMRBZLHHMPVDP-UHFFFAOYSA-N
XLogP3.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.09
LogP ≤ 53.24
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 4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline (CID 129047214) is 4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline is Nc1ccc(-n2ccc(Br)n2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline?
The InChIKey is MDMRBZLHHMPVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N3/c11-9-3-4-17(16-9)8-2-1-6(15)5-7(8)10(12,13)14/h1-5H,15H2.
What are the key properties of 4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline?
4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline has a molecular weight of 306.09 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 129047214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).