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

C14H9BrF2N2 — CID 107612099

IUPAC2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Nc2cc(F)c(Br)cc2F)c1
InChIInChI=1S/C14H9BrF2N2/c1-8-2-3-9(7-18)13(4-8)19-14-6-11(16)10(15)5-12(14)17/h2-6,19H,1H3
InChIKeyWUPVHPLMHYITJL-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.65
Rot. Bonds2

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

2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile (PubChem CID 107612099) has the molecular formula C14H9BrF2N2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile
PubChem CID107612099
Molecular FormulaC14H9BrF2N2
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Nc2cc(F)c(Br)cc2F)c1
InChIInChI=1S/C14H9BrF2N2/c1-8-2-3-9(7-18)13(4-8)19-14-6-11(16)10(15)5-12(14)17/h2-6,19H,1H3
InChIKeyWUPVHPLMHYITJL-UHFFFAOYSA-N
XLogP4.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-fluoroanilino)-4-methylbenzonitrile
CID 63510593
2-(2,5-difluoroanilino)-4-methylbenzonitrile
CID 62303625
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzonitrile
CID 114902260
2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile
CID 107927887
2-(2-bromo-5-methylanilino)-4-chlorobenzonitrile
CID 82756889
4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103586124
4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile
CID 107612112
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile
CID 104723789
4-methyl-2-(2-methylanilino)benzonitrile
CID 62302441
2-(3-chloro-2-fluoroanilino)-4-methylbenzonitrile
CID 63510091
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
CID 107929400
2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile
CID 116736023

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile?
The IUPAC name of 2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile (CID 107612099) is 2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile.
What is the SMILES notation for 2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile?
The canonical SMILES for 2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile is Cc1ccc(C#N)c(Nc2cc(F)c(Br)cc2F)c1.
What is the InChIKey of 2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile?
The InChIKey is WUPVHPLMHYITJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2/c1-8-2-3-9(7-18)13(4-8)19-14-6-11(16)10(15)5-12(14)17/h2-6,19H,1H3.
What are the key properties of 2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile?
2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile has a molecular weight of 323.14 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile is sourced from PubChem (CID 107612099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).