5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile

C8H4BrF3N2O — CID 131295537

IUPAC5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(N)c(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H4BrF3N2O/c9-5-2-7(15-8(10,11)12)4(3-13)1-6(5)14/h1-2H,14H2
InChIKeyUZNZIYUKTXGJHM-UHFFFAOYSA-N
MW281.03 g/mol
LogP2.80
Rot. Bonds1

About 5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile

5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile (PubChem CID 131295537) has the molecular formula C8H4BrF3N2O and a molecular weight of 281.03 g/mol. Its IUPAC name is 5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile
PubChem CID131295537
Molecular FormulaC8H4BrF3N2O
Molecular Weight281.03 g/mol
Exact Mass279.95
IUPAC Name5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(N)c(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H4BrF3N2O/c9-5-2-7(15-8(10,11)12)4(3-13)1-6(5)14/h1-2H,14H2
InChIKeyUZNZIYUKTXGJHM-UHFFFAOYSA-N
XLogP2.80
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.03
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile (CID 131295537) is 5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile is N#Cc1cc(N)c(Br)cc1OC(F)(F)F.
What is the InChIKey of 5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile?
The InChIKey is UZNZIYUKTXGJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2O/c9-5-2-7(15-8(10,11)12)4(3-13)1-6(5)14/h1-2H,14H2.
What are the key properties of 5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile?
5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile has a molecular weight of 281.03 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 131295537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).