3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile

C15H11BrF2N2 — CID 43775061

IUPAC3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile
SMILESCC(Nc1c(F)cc(F)cc1Br)c1cccc(C#N)c1
InChIInChI=1S/C15H11BrF2N2/c1-9(11-4-2-3-10(5-11)8-19)20-15-13(16)6-12(17)7-14(15)18/h2-7,9,20H,1H3
InChIKeyRABPUHJDJADJOK-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.77
Rot. Bonds3

About 3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile

3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile (PubChem CID 43775061) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile
PubChem CID43775061
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile
SMILESCC(Nc1c(F)cc(F)cc1Br)c1cccc(C#N)c1
InChIInChI=1S/C15H11BrF2N2/c1-9(11-4-2-3-10(5-11)8-19)20-15-13(16)6-12(17)7-14(15)18/h2-7,9,20H,1H3
InChIKeyRABPUHJDJADJOK-UHFFFAOYSA-N
XLogP4.77
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile
CID 107598019
2-bromo-N-[1-(3-chlorophenyl)ethyl]-4,6-difluoroaniline
CID 43347591
2-bromo-4,6-difluoro-N-(1-pyridin-3-ylethyl)aniline
CID 43347635
4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile
CID 107610420
3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
CID 60924468
4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988350
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
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
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
N-(2-bromo-4,6-difluorophenyl)-3-cyanobenzamide
CID 43090996

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile?
The IUPAC name of 3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile (CID 43775061) is 3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile is CC(Nc1c(F)cc(F)cc1Br)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile?
The InChIKey is RABPUHJDJADJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c1-9(11-4-2-3-10(5-11)8-19)20-15-13(16)6-12(17)7-14(15)18/h2-7,9,20H,1H3.
What are the key properties of 3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile?
3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile has a molecular weight of 337.17 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile is sourced from PubChem (CID 43775061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).