4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile

C15H11BrClFN2 — CID 107610420

IUPAC4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile
SMILESCC(Nc1c(Cl)cc(F)cc1Br)c1ccc(C#N)cc1
InChIInChI=1S/C15H11BrClFN2/c1-9(11-4-2-10(8-19)3-5-11)20-15-13(16)6-12(18)7-14(15)17/h2-7,9,20H,1H3
InChIKeyGRLJWKKKXVYJMW-UHFFFAOYSA-N
MW353.62 g/mol
LogP5.29
Rot. Bonds3

About 4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile

4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile (PubChem CID 107610420) has the molecular formula C15H11BrClFN2 and a molecular weight of 353.62 g/mol. Its IUPAC name is 4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile
PubChem CID107610420
Molecular FormulaC15H11BrClFN2
Molecular Weight353.62 g/mol
Exact Mass351.98
IUPAC Name4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile
SMILESCC(Nc1c(Cl)cc(F)cc1Br)c1ccc(C#N)cc1
InChIInChI=1S/C15H11BrClFN2/c1-9(11-4-2-10(8-19)3-5-11)20-15-13(16)6-12(18)7-14(15)17/h2-7,9,20H,1H3
InChIKeyGRLJWKKKXVYJMW-UHFFFAOYSA-N
XLogP5.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline
CID 107610538
2-bromo-6-chloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-fluoroaniline
CID 107610390
2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline
CID 107611249
4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile
CID 43126206
4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile
CID 107618720
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,6-dichloro-4-fluoroaniline
CID 83076232
3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile
CID 43775061
2-bromo-6-chloro-N-(1,1-difluoropropan-2-yl)-4-fluoroaniline
CID 107610495
4-[1-(5-fluoro-2-methylanilino)ethyl]benzonitrile
CID 43195440
2-bromo-6-chloro-4-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 107610244
4-bromo-N-[1-(4-bromophenyl)ethyl]-2,6-dichloroaniline
CID 43126639
2,6-dichloro-N-[1-(4-ethoxyphenyl)ethyl]-4-fluoroaniline
CID 83078344

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile (CID 107610420) is 4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile is CC(Nc1c(Cl)cc(F)cc1Br)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile?
The InChIKey is GRLJWKKKXVYJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFN2/c1-9(11-4-2-10(8-19)3-5-11)20-15-13(16)6-12(18)7-14(15)17/h2-7,9,20H,1H3.
What are the key properties of 4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile?
4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile has a molecular weight of 353.62 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile is sourced from PubChem (CID 107610420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).