4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile

C13H6BrF3N2 — CID 107612112

IUPAC4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2cc(F)c(Br)cc2F)cc1F
InChIInChI=1S/C13H6BrF3N2/c14-9-4-12(17)13(5-11(9)16)19-8-2-1-7(6-18)10(15)3-8/h1-5,19H
InChIKeyQXUKKCSHGPSQCI-UHFFFAOYSA-N
MW327.10 g/mol
LogP4.48
Rot. Bonds2

About 4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile

4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile (PubChem CID 107612112) has the molecular formula C13H6BrF3N2 and a molecular weight of 327.10 g/mol. Its IUPAC name is 4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile
PubChem CID107612112
Molecular FormulaC13H6BrF3N2
Molecular Weight327.10 g/mol
Exact Mass325.97
IUPAC Name4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2cc(F)c(Br)cc2F)cc1F
InChIInChI=1S/C13H6BrF3N2/c14-9-4-12(17)13(5-11(9)16)19-8-2-1-7(6-18)10(15)3-8/h1-5,19H
InChIKeyQXUKKCSHGPSQCI-UHFFFAOYSA-N
XLogP4.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile 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-bromo-2,5-difluoroanilino)-4-methylbenzonitrile
CID 107612099
4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile
CID 113295531
2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile
CID 107276295
4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile
CID 82867493
4-(2,5-dimethylanilino)-2-fluorobenzonitrile
CID 115367051
2-fluoro-4-(3-fluoro-2-methylanilino)benzonitrile
CID 113295636
2-(4-bromo-3-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 65436552
2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
CID 115499569
4-(3,4-dimethylanilino)-2-fluorobenzonitrile
CID 113295516
2-amino-4-(3-bromo-4-fluoroanilino)benzonitrile
CID 104775627
4-[2-(dimethylamino)anilino]-2-fluorobenzonitrile
CID 106759948
4-(2-bromo-4,6-difluoroanilino)-2-chlorobenzonitrile
CID 63512271

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile?
The IUPAC name of 4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile (CID 107612112) is 4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile?
The canonical SMILES for 4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile is N#Cc1ccc(Nc2cc(F)c(Br)cc2F)cc1F.
What is the InChIKey of 4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile?
The InChIKey is QXUKKCSHGPSQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF3N2/c14-9-4-12(17)13(5-11(9)16)19-8-2-1-7(6-18)10(15)3-8/h1-5,19H.
What are the key properties of 4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile?
4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile has a molecular weight of 327.10 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile is sourced from PubChem (CID 107612112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).