4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline

C9H6BrF2N3 — CID 166039581

IUPAC4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline
SMILESNc1cc(F)c(Br)c(F)c1-c1ccn[nH]1
InChIInChI=1S/C9H6BrF2N3/c10-8-4(11)3-5(13)7(9(8)12)6-1-2-14-15-6/h1-3H,13H2,(H,14,15)
InChIKeyJFURSCIFSQPHGF-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.70
Rot. Bonds1

About 4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline

4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline (PubChem CID 166039581) has the molecular formula C9H6BrF2N3 and a molecular weight of 274.07 g/mol. Its IUPAC name is 4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline.

Molecular Properties

Compound Name4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline
PubChem CID166039581
Molecular FormulaC9H6BrF2N3
Molecular Weight274.07 g/mol
Exact Mass272.97
IUPAC Name4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline
SMILESNc1cc(F)c(Br)c(F)c1-c1ccn[nH]1
InChIInChI=1S/C9H6BrF2N3/c10-8-4(11)3-5(13)7(9(8)12)6-1-2-14-15-6/h1-3H,13H2,(H,14,15)
InChIKeyJFURSCIFSQPHGF-UHFFFAOYSA-N
XLogP2.70
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline?
The IUPAC name of 4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline (CID 166039581) is 4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline.
What is the SMILES notation for 4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline?
The canonical SMILES for 4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline is Nc1cc(F)c(Br)c(F)c1-c1ccn[nH]1.
What is the InChIKey of 4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline?
The InChIKey is JFURSCIFSQPHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N3/c10-8-4(11)3-5(13)7(9(8)12)6-1-2-14-15-6/h1-3H,13H2,(H,14,15).
What are the key properties of 4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline?
4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline has a molecular weight of 274.07 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-difluoro-2-(1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 166039581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).