2-amino-4-bromo-3-(difluoromethoxy)benzonitrile

C8H5BrF2N2O — CID 171013764

IUPAC2-amino-4-bromo-3-(difluoromethoxy)benzonitrile
SMILESN#Cc1ccc(Br)c(OC(F)F)c1N
InChIInChI=1S/C8H5BrF2N2O/c9-5-2-1-4(3-12)6(13)7(5)14-8(10)11/h1-2,8H,13H2
InChIKeyFXMBUUITOUJRMW-UHFFFAOYSA-N
MW263.04 g/mol
LogP2.50
Rot. Bonds2

About 2-amino-4-bromo-3-(difluoromethoxy)benzonitrile

2-amino-4-bromo-3-(difluoromethoxy)benzonitrile (PubChem CID 171013764) has the molecular formula C8H5BrF2N2O and a molecular weight of 263.04 g/mol. Its IUPAC name is 2-amino-4-bromo-3-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-4-bromo-3-(difluoromethoxy)benzonitrile
PubChem CID171013764
Molecular FormulaC8H5BrF2N2O
Molecular Weight263.04 g/mol
Exact Mass261.96
IUPAC Name2-amino-4-bromo-3-(difluoromethoxy)benzonitrile
SMILESN#Cc1ccc(Br)c(OC(F)F)c1N
InChIInChI=1S/C8H5BrF2N2O/c9-5-2-1-4(3-12)6(13)7(5)14-8(10)11/h1-2,8H,13H2
InChIKeyFXMBUUITOUJRMW-UHFFFAOYSA-N
XLogP2.50
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.04
LogP ≤ 52.50
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

3-amino-4-bromo-2-fluorobenzonitrile
CID 162341586
6-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022817
2-amino-3-cyano-6-(difluoromethoxy)benzoic acid
CID 171022351
2,4-dichloro-3-(difluoromethoxy)benzonitrile
CID 119009629
1,4-dibromo-2-(difluoromethoxy)-3-methylbenzene
CID 131188890
1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene
CID 118813499
2-[2-amino-3-cyano-6-(difluoromethoxy)phenyl]acetic acid
CID 171022267
4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile
CID 175381502
3-amino-2-(difluoromethoxy)-5-methylbenzonitrile
CID 171013263
4-bromo-2-chloro-3-methoxybenzonitrile
CID 130064387
ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate
CID 171019944
2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile
CID 121227967

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-3-(difluoromethoxy)benzonitrile?
The IUPAC name of 2-amino-4-bromo-3-(difluoromethoxy)benzonitrile (CID 171013764) is 2-amino-4-bromo-3-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 2-amino-4-bromo-3-(difluoromethoxy)benzonitrile?
The canonical SMILES for 2-amino-4-bromo-3-(difluoromethoxy)benzonitrile is N#Cc1ccc(Br)c(OC(F)F)c1N.
What is the InChIKey of 2-amino-4-bromo-3-(difluoromethoxy)benzonitrile?
The InChIKey is FXMBUUITOUJRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2N2O/c9-5-2-1-4(3-12)6(13)7(5)14-8(10)11/h1-2,8H,13H2.
What are the key properties of 2-amino-4-bromo-3-(difluoromethoxy)benzonitrile?
2-amino-4-bromo-3-(difluoromethoxy)benzonitrile has a molecular weight of 263.04 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-3-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 171013764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).