2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline

C13H11BrF2N2 — CID 43347635

IUPAC2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline
SMILESCC(Nc1c(F)cc(F)cc1Br)c1cccnc1
InChIInChI=1S/C13H11BrF2N2/c1-8(9-3-2-4-17-7-9)18-13-11(14)5-10(15)6-12(13)16/h2-8,18H,1H3
InChIKeyCRTJLCUIYQZDBH-UHFFFAOYSA-N
MW313.15 g/mol
LogP4.30
Rot. Bonds3

About 2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline

2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline (PubChem CID 43347635) has the molecular formula C13H11BrF2N2 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline
PubChem CID43347635
Molecular FormulaC13H11BrF2N2
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline
SMILESCC(Nc1c(F)cc(F)cc1Br)c1cccnc1
InChIInChI=1S/C13H11BrF2N2/c1-8(9-3-2-4-17-7-9)18-13-11(14)5-10(15)6-12(13)16/h2-8,18H,1H3
InChIKeyCRTJLCUIYQZDBH-UHFFFAOYSA-N
XLogP4.30
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[1-(3-chlorophenyl)ethyl]-4,6-difluoroaniline
CID 43347591
1-(3-bromo-4-fluorophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43768152
3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile
CID 43775061
3,4,5-trifluoro-N-(1-pyridin-3-ylethyl)aniline
CID 62810175
2-fluoro-N-(1-pyridin-3-ylethyl)aniline
CID 43194891
1-(4-fluorophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 81406480
1-(4-bromophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79690838
(1S)-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-pyridin-3-ylethanamine
CID 82964366
2-bromo-4,6-difluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83059918
2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline
CID 43775014
4-bromo-2-methoxy-6-methyl-N-(1-pyridin-3-ylethyl)aniline
CID 54864197
1-(3-bromophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79139230

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline?
The IUPAC name of 2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline (CID 43347635) is 2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline?
The canonical SMILES for 2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline is CC(Nc1c(F)cc(F)cc1Br)c1cccnc1.
What is the InChIKey of 2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline?
The InChIKey is CRTJLCUIYQZDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2/c1-8(9-3-2-4-17-7-9)18-13-11(14)5-10(15)6-12(13)16/h2-8,18H,1H3.
What are the key properties of 2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline?
2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline has a molecular weight of 313.15 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline is sourced from PubChem (CID 43347635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).