2-(4-bromo-3-fluoroanilino)pentanenitrile

C11H12BrFN2 — CID 175278343

IUPAC2-(4-bromo-3-fluoroanilino)pentanenitrile
SMILESCCCC(C#N)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C11H12BrFN2/c1-2-3-9(7-14)15-8-4-5-10(12)11(13)6-8/h4-6,9,15H,2-3H2,1H3
InChIKeyBZIMWINRVLUGFP-UHFFFAOYSA-N
MW271.13 g/mol
LogP3.69
Rot. Bonds4

About 2-(4-bromo-3-fluoroanilino)pentanenitrile

2-(4-bromo-3-fluoroanilino)pentanenitrile (PubChem CID 175278343) has the molecular formula C11H12BrFN2 and a molecular weight of 271.13 g/mol. Its IUPAC name is 2-(4-bromo-3-fluoroanilino)pentanenitrile.

Molecular Properties

Compound Name2-(4-bromo-3-fluoroanilino)pentanenitrile
PubChem CID175278343
Molecular FormulaC11H12BrFN2
Molecular Weight271.13 g/mol
Exact Mass270.02
IUPAC Name2-(4-bromo-3-fluoroanilino)pentanenitrile
SMILESCCCC(C#N)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C11H12BrFN2/c1-2-3-9(7-14)15-8-4-5-10(12)11(13)6-8/h4-6,9,15H,2-3H2,1H3
InChIKeyBZIMWINRVLUGFP-UHFFFAOYSA-N
XLogP3.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromo-3-fluoroanilino)pentanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile
CID 106230857
3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile
CID 65437513
2-(4-fluoroanilino)hexanenitrile
CID 61352148
2-(4-fluoro-3-methylanilino)butanenitrile
CID 62811200
3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile
CID 170754419
4-bromo-3-fluoro-N-(3-methylbutan-2-yl)aniline
CID 65436900
4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 65437836
2-(4-bromo-3-fluoroanilino)-N-propylpropanamide
CID 65437335
ethyl 2-(4-bromo-3-fluoroanilino)butanoate
CID 65437331
2-(3-fluoro-5-methylanilino)hexanenitrile
CID 79055054
4-bromo-N-(1-cyclopropylpropyl)-3-fluoroaniline
CID 65436466
3-bromo-4-fluoro-N-pentan-3-ylaniline
CID 104776153

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluoroanilino)pentanenitrile?
The IUPAC name of 2-(4-bromo-3-fluoroanilino)pentanenitrile (CID 175278343) is 2-(4-bromo-3-fluoroanilino)pentanenitrile.
What is the SMILES notation for 2-(4-bromo-3-fluoroanilino)pentanenitrile?
The canonical SMILES for 2-(4-bromo-3-fluoroanilino)pentanenitrile is CCCC(C#N)Nc1ccc(Br)c(F)c1.
What is the InChIKey of 2-(4-bromo-3-fluoroanilino)pentanenitrile?
The InChIKey is BZIMWINRVLUGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2/c1-2-3-9(7-14)15-8-4-5-10(12)11(13)6-8/h4-6,9,15H,2-3H2,1H3.
What are the key properties of 2-(4-bromo-3-fluoroanilino)pentanenitrile?
2-(4-bromo-3-fluoroanilino)pentanenitrile has a molecular weight of 271.13 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluoroanilino)pentanenitrile is sourced from PubChem (CID 175278343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).