4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile

C15H11Br2FN2 — CID 107797536

IUPAC4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cc(Br)ccc1C#N)c1ccc(Br)cc1F
InChIInChI=1S/C15H11Br2FN2/c1-9(13-5-4-11(16)6-14(13)18)20-15-7-12(17)3-2-10(15)8-19/h2-7,9,20H,1H3
InChIKeyZEBZCSWXNGNMIP-UHFFFAOYSA-N
MW398.07 g/mol
LogP5.40
Rot. Bonds3

About 4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile

4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile (PubChem CID 107797536) has the molecular formula C15H11Br2FN2 and a molecular weight of 398.07 g/mol. Its IUPAC name is 4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
PubChem CID107797536
Molecular FormulaC15H11Br2FN2
Molecular Weight398.07 g/mol
Exact Mass395.93
IUPAC Name4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cc(Br)ccc1C#N)c1ccc(Br)cc1F
InChIInChI=1S/C15H11Br2FN2/c1-9(13-5-4-11(16)6-14(13)18)20-15-7-12(17)3-2-10(15)8-19/h2-7,9,20H,1H3
InChIKeyZEBZCSWXNGNMIP-UHFFFAOYSA-N
XLogP5.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.07
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 114901600
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
5-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 82708478
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylaniline
CID 82962050
4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 107797548
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-propan-2-ylaniline
CID 82961349
5-bromo-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoroaniline
CID 82963196
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline
CID 82963521
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
CID 107798003
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-chloro-4-methylaniline
CID 82963042
4-bromo-N-[1-(2,4-dibromophenyl)ethyl]-2-fluoroaniline
CID 60781277

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile (CID 107797536) is 4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile is CC(Nc1cc(Br)ccc1C#N)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile?
The InChIKey is ZEBZCSWXNGNMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2FN2/c1-9(13-5-4-11(16)6-14(13)18)20-15-7-12(17)3-2-10(15)8-19/h2-7,9,20H,1H3.
What are the key properties of 4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile?
4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile has a molecular weight of 398.07 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 107797536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).