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

C8H4BrF3N2O — CID 131296547

IUPAC3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile
SMILESN#Cc1c(OC(F)(F)F)ccc(N)c1Br
InChIInChI=1S/C8H4BrF3N2O/c9-7-4(3-13)6(2-1-5(7)14)15-8(10,11)12/h1-2H,14H2
InChIKeyHJIGRTFTLQLHPK-UHFFFAOYSA-N
MW281.03 g/mol
LogP2.80
Rot. Bonds1

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

3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile (PubChem CID 131296547) has the molecular formula C8H4BrF3N2O and a molecular weight of 281.03 g/mol. Its IUPAC name is 3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile
PubChem CID131296547
Molecular FormulaC8H4BrF3N2O
Molecular Weight281.03 g/mol
Exact Mass279.95
IUPAC Name3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile
SMILESN#Cc1c(OC(F)(F)F)ccc(N)c1Br
InChIInChI=1S/C8H4BrF3N2O/c9-7-4(3-13)6(2-1-5(7)14)15-8(10,11)12/h1-2H,14H2
InChIKeyHJIGRTFTLQLHPK-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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Related Compounds

2-bromo-6-fluoro-3-(trifluoromethoxy)benzonitrile
CID 166638347
5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile
CID 131295537
ethyl 2-[3-bromo-2-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652711
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367
6-amino-2-bromo-3-(trifluoromethoxy)benzenesulfonamide
CID 134630706
4-amino-6-bromo-2-(trifluoromethoxy)pyridine-3-carbonitrile
CID 131279572
5-amino-2-bromo-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 131279556
4-bromo-2-iodo-5-(trifluoromethoxy)pyridine-3-carbonitrile
CID 118804853
4-bromo-2-methyl-5-(trifluoromethoxy)pyridine-3-carbonitrile
CID 118839363
2-bromo-4-fluoro-3-(trifluoromethoxy)aniline
CID 119010333
2-bromo-3-fluoro-6-(trifluoromethoxy)aniline
CID 118995381

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile?
The IUPAC name of 3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile (CID 131296547) is 3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile is N#Cc1c(OC(F)(F)F)ccc(N)c1Br.
What is the InChIKey of 3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile?
The InChIKey is HJIGRTFTLQLHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2O/c9-7-4(3-13)6(2-1-5(7)14)15-8(10,11)12/h1-2H,14H2.
What are the key properties of 3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile?
3-amino-2-bromo-6-(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 3-amino-2-bromo-6-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 131296547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).