3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile

C14H10BrFN2 — CID 102815098

IUPAC3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile
SMILESCc1ccc(Nc2cc(Br)cc(C#N)c2)cc1F
InChIInChI=1S/C14H10BrFN2/c1-9-2-3-12(7-14(9)16)18-13-5-10(8-17)4-11(15)6-13/h2-7,18H,1H3
InChIKeyWZICCUKBIGWCGS-UHFFFAOYSA-N
MW305.15 g/mol
LogP4.51
Rot. Bonds2

About 3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile

3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile (PubChem CID 102815098) has the molecular formula C14H10BrFN2 and a molecular weight of 305.15 g/mol. Its IUPAC name is 3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile
PubChem CID102815098
Molecular FormulaC14H10BrFN2
Molecular Weight305.15 g/mol
Exact Mass304.00
IUPAC Name3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile
SMILESCc1ccc(Nc2cc(Br)cc(C#N)c2)cc1F
InChIInChI=1S/C14H10BrFN2/c1-9-2-3-12(7-14(9)16)18-13-5-10(8-17)4-11(15)6-13/h2-7,18H,1H3
InChIKeyWZICCUKBIGWCGS-UHFFFAOYSA-N
XLogP4.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile 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

3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile
CID 102817083
3-bromo-5-(5-chloro-2-methylanilino)benzonitrile
CID 102815186
3-fluoro-4-(3-fluoro-4-methylanilino)benzonitrile
CID 43657209
2-chloro-6-(3-fluoro-4-methylanilino)pyridine-4-carbonitrile
CID 83074701
3-bromo-5-(4-propylanilino)benzonitrile
CID 102815352
3-bromo-5-[3-(dimethylamino)anilino]benzonitrile
CID 102816999
3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile
CID 102816657
4-(3,4-dimethylanilino)-2-fluorobenzonitrile
CID 113295516
3-bromo-5-(3-ethoxyanilino)benzonitrile
CID 102815781
4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile
CID 107574588
3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile
CID 102815246
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile?
The IUPAC name of 3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile (CID 102815098) is 3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile?
The canonical SMILES for 3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile is Cc1ccc(Nc2cc(Br)cc(C#N)c2)cc1F.
What is the InChIKey of 3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile?
The InChIKey is WZICCUKBIGWCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2/c1-9-2-3-12(7-14(9)16)18-13-5-10(8-17)4-11(15)6-13/h2-7,18H,1H3.
What are the key properties of 3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile?
3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile has a molecular weight of 305.15 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile is sourced from PubChem (CID 102815098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).