3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile

C14H8BrF3N2O — CID 82785825

IUPAC3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile
SMILESN#Cc1ccc(Nc2ccccc2OC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H8BrF3N2O/c15-10-7-9(8-19)5-6-11(10)20-12-3-1-2-4-13(12)21-14(16,17)18/h1-7,20H
InChIKeyWRXCDYVFFWXGNM-UHFFFAOYSA-N
MW357.13 g/mol
LogP4.96
Rot. Bonds3

About 3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile

3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile (PubChem CID 82785825) has the molecular formula C14H8BrF3N2O and a molecular weight of 357.13 g/mol. Its IUPAC name is 3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile
PubChem CID82785825
Molecular FormulaC14H8BrF3N2O
Molecular Weight357.13 g/mol
Exact Mass355.98
IUPAC Name3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile
SMILESN#Cc1ccc(Nc2ccccc2OC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H8BrF3N2O/c15-10-7-9(8-19)5-6-11(10)20-12-3-1-2-4-13(12)21-14(16,17)18/h1-7,20H
InChIKeyWRXCDYVFFWXGNM-UHFFFAOYSA-N
XLogP4.96
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]aniline
CID 87491554
3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile
CID 82798283
3-bromo-4-(2-propan-2-ylanilino)benzonitrile
CID 82797986
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
2-(2-bromo-4-cyanoanilino)-6-fluorobenzonitrile
CID 82798506
4-methyl-2-[2-(trifluoromethoxy)anilino]benzonitrile
CID 63511232
3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414210
3-bromo-4-(2-propylanilino)benzonitrile
CID 82797891
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
3-bromo-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 82797410
4-(3-amino-2-methylanilino)-3-bromobenzonitrile
CID 107787207
4-(2-bromo-4-fluoroanilino)benzonitrile
CID 28939526

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile?
The IUPAC name of 3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile (CID 82785825) is 3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile?
The canonical SMILES for 3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile is N#Cc1ccc(Nc2ccccc2OC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile?
The InChIKey is WRXCDYVFFWXGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2O/c15-10-7-9(8-19)5-6-11(10)20-12-3-1-2-4-13(12)21-14(16,17)18/h1-7,20H.
What are the key properties of 3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile?
3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile has a molecular weight of 357.13 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile is sourced from PubChem (CID 82785825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).