2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile

C9H7BrClFN2 — CID 130542946

IUPAC2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile
SMILESCC(C#N)Nc1cc(F)c(Br)c(Cl)c1
InChIInChI=1S/C9H7BrClFN2/c1-5(4-13)14-6-2-7(11)9(10)8(12)3-6/h2-3,5,14H,1H3
InChIKeyYMLSDDGXMXUDFN-UHFFFAOYSA-N
MW277.52 g/mol
LogP3.57
Rot. Bonds2

About 2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile

2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile (PubChem CID 130542946) has the molecular formula C9H7BrClFN2 and a molecular weight of 277.52 g/mol. Its IUPAC name is 2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile.

Molecular Properties

Compound Name2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile
PubChem CID130542946
Molecular FormulaC9H7BrClFN2
Molecular Weight277.52 g/mol
Exact Mass275.95
IUPAC Name2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile
SMILESCC(C#N)Nc1cc(F)c(Br)c(Cl)c1
InChIInChI=1S/C9H7BrClFN2/c1-5(4-13)14-6-2-7(11)9(10)8(12)3-6/h2-3,5,14H,1H3
InChIKeyYMLSDDGXMXUDFN-UHFFFAOYSA-N
XLogP3.57
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile 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-(4-chloroanilino)propanenitrile
CID 60987659
1-(4-bromo-3-chloro-5-fluorophenyl)ethanol
CID 117386872
3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile
CID 61466785
N-(4-bromo-3-chloro-5-fluorophenyl)-1-chloromethanesulfonamide
CID 130543020
N-[1-(3-bromo-4-fluorophenyl)ethyl]-3,5-dichloro-4-fluoroaniline
CID 107572700
2-(2,5-dichloro-4-methylanilino)propanenitrile
CID 104726846
ethyl N-(4-bromo-3-chloro-5-fluorophenyl)carbamate
CID 130542983
3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile
CID 65437513
3-(4-chloro-3-fluoroanilino)butanenitrile
CID 61467128
3-(3-chloro-4-fluoroanilino)butanenitrile
CID 78956352
3,5-dichloro-N-[1-(2,6-difluorophenyl)ethyl]-4-fluoroaniline
CID 107572509
2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile
CID 60706592

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile?
The IUPAC name of 2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile (CID 130542946) is 2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile.
What is the SMILES notation for 2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile?
The canonical SMILES for 2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile is CC(C#N)Nc1cc(F)c(Br)c(Cl)c1.
What is the InChIKey of 2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile?
The InChIKey is YMLSDDGXMXUDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFN2/c1-5(4-13)14-6-2-7(11)9(10)8(12)3-6/h2-3,5,14H,1H3.
What are the key properties of 2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile?
2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile has a molecular weight of 277.52 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chloro-5-fluoroanilino)propanenitrile is sourced from PubChem (CID 130542946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).