4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile

C12H14BrFN2 — CID 154674890

IUPAC4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile
SMILESCCC[C@H](C)Nc1cc(Br)c(F)cc1C#N
InChIInChI=1S/C12H14BrFN2/c1-3-4-8(2)16-12-6-10(13)11(14)5-9(12)7-15/h5-6,8,16H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyQHAWURFXYGKQPH-QMMMGPOBSA-N
MW285.16 g/mol
LogP4.06
Rot. Bonds4

About 4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile

4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile (PubChem CID 154674890) has the molecular formula C12H14BrFN2 and a molecular weight of 285.16 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile
PubChem CID154674890
Molecular FormulaC12H14BrFN2
Molecular Weight285.16 g/mol
Exact Mass284.03
IUPAC Name4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile
SMILESCCC[C@H](C)Nc1cc(Br)c(F)cc1C#N
InChIInChI=1S/C12H14BrFN2/c1-3-4-8(2)16-12-6-10(13)11(14)5-9(12)7-15/h5-6,8,16H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyQHAWURFXYGKQPH-QMMMGPOBSA-N
XLogP4.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile?
The IUPAC name of 4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile (CID 154674890) is 4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile?
The canonical SMILES for 4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile is CCC[C@H](C)Nc1cc(Br)c(F)cc1C#N.
What is the InChIKey of 4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile?
The InChIKey is QHAWURFXYGKQPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrFN2/c1-3-4-8(2)16-12-6-10(13)11(14)5-9(12)7-15/h5-6,8,16H,3-4H2,1-2H3/t8-/m0/s1.
What are the key properties of 4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile?
4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile has a molecular weight of 285.16 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-[[(2S)-pentan-2-yl]amino]benzonitrile is sourced from PubChem (CID 154674890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).