5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile

C15H10BrF3N2 — CID 114890599

IUPAC5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
SMILESCc1ccc(Nc2ccc(Br)cc2C#N)cc1C(F)(F)F
InChIInChI=1S/C15H10BrF3N2/c1-9-2-4-12(7-13(9)15(17,18)19)21-14-5-3-11(16)6-10(14)8-20/h2-7,21H,1H3
InChIKeyGXMFAMNJTGAVCA-UHFFFAOYSA-N
MW355.16 g/mol
LogP5.39
Rot. Bonds2

About 5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile

5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile (PubChem CID 114890599) has the molecular formula C15H10BrF3N2 and a molecular weight of 355.16 g/mol. Its IUPAC name is 5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
PubChem CID114890599
Molecular FormulaC15H10BrF3N2
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
SMILESCc1ccc(Nc2ccc(Br)cc2C#N)cc1C(F)(F)F
InChIInChI=1S/C15H10BrF3N2/c1-9-2-4-12(7-13(9)15(17,18)19)21-14-5-3-11(16)6-10(14)8-20/h2-7,21H,1H3
InChIKeyGXMFAMNJTGAVCA-UHFFFAOYSA-N
XLogP5.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.16
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511324
5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
CID 114890634
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 107106737
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114890463
4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320684
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133
4-(3-bromoanilino)-2-(trifluoromethyl)benzonitrile
CID 43138526
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511488

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile (CID 114890599) is 5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile is Cc1ccc(Nc2ccc(Br)cc2C#N)cc1C(F)(F)F.
What is the InChIKey of 5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is GXMFAMNJTGAVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2/c1-9-2-4-12(7-13(9)15(17,18)19)21-14-5-3-11(16)6-10(14)8-20/h2-7,21H,1H3.
What are the key properties of 5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile has a molecular weight of 355.16 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 114890599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).