3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline

C13H12BrFN2 — CID 113354964

IUPAC3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline
SMILESCC(Nc1ccc(F)c(Br)c1)c1ccccn1
InChIInChI=1S/C13H12BrFN2/c1-9(13-4-2-3-7-16-13)17-10-5-6-12(15)11(14)8-10/h2-9,17H,1H3
InChIKeyAWIVWHVGCDRJMF-UHFFFAOYSA-N
MW295.16 g/mol
LogP4.16
Rot. Bonds3

About 3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline

3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline (PubChem CID 113354964) has the molecular formula C13H12BrFN2 and a molecular weight of 295.16 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline
PubChem CID113354964
Molecular FormulaC13H12BrFN2
Molecular Weight295.16 g/mol
Exact Mass294.02
IUPAC Name3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline
SMILESCC(Nc1ccc(F)c(Br)c1)c1ccccn1
InChIInChI=1S/C13H12BrFN2/c1-9(13-4-2-3-7-16-13)17-10-5-6-12(15)11(14)8-10/h2-9,17H,1H3
InChIKeyAWIVWHVGCDRJMF-UHFFFAOYSA-N
XLogP4.16
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-fluoro-N-(1-pyridin-2-ylethyl)aniline
CID 43119234
4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline
CID 107609858
4-chloro-N-(1-pyridin-2-ylethyl)aniline
CID 43194293
3-bromo-N-(1-pyridin-2-ylethyl)aniline
CID 43194583
N-[2-fluoro-5-(1-pyridin-2-ylethylamino)phenyl]acetamide
CID 60928627
2-fluoro-4-(1-pyridin-2-ylethylamino)benzonitrile
CID 113295538
3,5-dimethyl-N-(1-pyridin-2-ylethyl)aniline
CID 43195401
3-chloro-5-fluoro-N-(1-pyridin-2-ylethyl)aniline
CID 113347242
3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
CID 104775807
3-methoxy-N-(1-pyridin-2-ylethyl)aniline
CID 43196359
3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 104776143
4-(1-pyridin-2-ylethylamino)phenol
CID 43742707

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline?
The IUPAC name of 3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline (CID 113354964) is 3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline is CC(Nc1ccc(F)c(Br)c1)c1ccccn1.
What is the InChIKey of 3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline?
The InChIKey is AWIVWHVGCDRJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2/c1-9(13-4-2-3-7-16-13)17-10-5-6-12(15)11(14)8-10/h2-9,17H,1H3.
What are the key properties of 3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline?
3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline has a molecular weight of 295.16 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline is sourced from PubChem (CID 113354964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).