2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

C11H10BrF2N3 — CID 54881187

IUPAC2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCC(Nc1c(F)cc(F)cc1Br)c1ccn[nH]1
InChIInChI=1S/C11H10BrF2N3/c1-6(10-2-3-15-17-10)16-11-8(12)4-7(13)5-9(11)14/h2-6,16H,1H3,(H,15,17)
InChIKeyOBPUHZVOBZRTQN-UHFFFAOYSA-N
MW302.12 g/mol
LogP3.62
Rot. Bonds3

About 2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (PubChem CID 54881187) has the molecular formula C11H10BrF2N3 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
PubChem CID54881187
Molecular FormulaC11H10BrF2N3
Molecular Weight302.12 g/mol
Exact Mass301.00
IUPAC Name2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCC(Nc1c(F)cc(F)cc1Br)c1ccn[nH]1
InChIInChI=1S/C11H10BrF2N3/c1-6(10-2-3-15-17-10)16-11-8(12)4-7(13)5-9(11)14/h2-6,16H,1H3,(H,15,17)
InChIKeyOBPUHZVOBZRTQN-UHFFFAOYSA-N
XLogP3.62
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The IUPAC name of 2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (CID 54881187) is 2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is CC(Nc1c(F)cc(F)cc1Br)c1ccn[nH]1.
What is the InChIKey of 2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The InChIKey is OBPUHZVOBZRTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3/c1-6(10-2-3-15-17-10)16-11-8(12)4-7(13)5-9(11)14/h2-6,16H,1H3,(H,15,17).
What are the key properties of 2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline has a molecular weight of 302.12 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is sourced from PubChem (CID 54881187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).