2-amino-3-bromo-6-(trifluoromethyl)benzonitrile

C8H4BrF3N2 — CID 122237339

IUPAC2-amino-3-bromo-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(F)(F)F)ccc(Br)c1N
InChIInChI=1S/C8H4BrF3N2/c9-6-2-1-5(8(10,11)12)4(3-13)7(6)14/h1-2H,14H2
InChIKeyGLKYBAOIXFSWEL-UHFFFAOYSA-N
MW265.03 g/mol
LogP2.92
Rot. Bonds

About 2-amino-3-bromo-6-(trifluoromethyl)benzonitrile

2-amino-3-bromo-6-(trifluoromethyl)benzonitrile (PubChem CID 122237339) has the molecular formula C8H4BrF3N2 and a molecular weight of 265.03 g/mol. Its IUPAC name is 2-amino-3-bromo-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-amino-3-bromo-6-(trifluoromethyl)benzonitrile
PubChem CID122237339
Molecular FormulaC8H4BrF3N2
Molecular Weight265.03 g/mol
Exact Mass263.95
IUPAC Name2-amino-3-bromo-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(F)(F)F)ccc(Br)c1N
InChIInChI=1S/C8H4BrF3N2/c9-6-2-1-5(8(10,11)12)4(3-13)7(6)14/h1-2H,14H2
InChIKeyGLKYBAOIXFSWEL-UHFFFAOYSA-N
XLogP2.92
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.03
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-amino-3-bromo-6-(trifluoromethyl)benzonitrile (CID 122237339) is 2-amino-3-bromo-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-amino-3-bromo-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-amino-3-bromo-6-(trifluoromethyl)benzonitrile is N#Cc1c(C(F)(F)F)ccc(Br)c1N.
What is the InChIKey of 2-amino-3-bromo-6-(trifluoromethyl)benzonitrile?
The InChIKey is GLKYBAOIXFSWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2/c9-6-2-1-5(8(10,11)12)4(3-13)7(6)14/h1-2H,14H2.
What are the key properties of 2-amino-3-bromo-6-(trifluoromethyl)benzonitrile?
2-amino-3-bromo-6-(trifluoromethyl)benzonitrile has a molecular weight of 265.03 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 122237339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).