2-amino-3-bromo-4,6-difluorobenzonitrile

C7H3BrF2N2 — CID 102742071

IUPAC2-amino-3-bromo-4,6-difluorobenzonitrile
SMILESN#Cc1c(F)cc(F)c(Br)c1N
InChIInChI=1S/C7H3BrF2N2/c8-6-5(10)1-4(9)3(2-11)7(6)12/h1H,12H2
InChIKeyHPIUAMBWHHHYPL-UHFFFAOYSA-N
MW233.01 g/mol
LogP2.18
Rot. Bonds

About 2-amino-3-bromo-4,6-difluorobenzonitrile

2-amino-3-bromo-4,6-difluorobenzonitrile (PubChem CID 102742071) has the molecular formula C7H3BrF2N2 and a molecular weight of 233.01 g/mol. Its IUPAC name is 2-amino-3-bromo-4,6-difluorobenzonitrile.

Molecular Properties

Compound Name2-amino-3-bromo-4,6-difluorobenzonitrile
PubChem CID102742071
Molecular FormulaC7H3BrF2N2
Molecular Weight233.01 g/mol
Exact Mass231.94
IUPAC Name2-amino-3-bromo-4,6-difluorobenzonitrile
SMILESN#Cc1c(F)cc(F)c(Br)c1N
InChIInChI=1S/C7H3BrF2N2/c8-6-5(10)1-4(9)3(2-11)7(6)12/h1H,12H2
InChIKeyHPIUAMBWHHHYPL-UHFFFAOYSA-N
XLogP2.18
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.01
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2,4,6-trifluorobenzonitrile
CID 117344080
6-amino-3-bromo-4-fluoro-2-methylbenzonitrile
CID 54107179
4-amino-3-bromo-5-fluorobenzonitrile
CID 28820660
4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile
CID 121374097
2-amino-3,6-difluoro-5-iodobenzonitrile
CID 133054270
2-amino-3-bromoazulene-1-carbonitrile
CID 101482931
2,4-dibromo-6-fluoro-3-methylbenzonitrile
CID 177254799
4-amino-2,3,6-trifluorobenzonitrile
CID 141312081
2,4-diamino-6-(2-bromo-3,5-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396365
2-bromo-6-fluoro-4-hydroxybenzonitrile
CID 119017796
2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile
CID 86662399
2,6-difluoro-4-iodobenzonitrile
CID 19023068

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-4,6-difluorobenzonitrile?
The IUPAC name of 2-amino-3-bromo-4,6-difluorobenzonitrile (CID 102742071) is 2-amino-3-bromo-4,6-difluorobenzonitrile.
What is the SMILES notation for 2-amino-3-bromo-4,6-difluorobenzonitrile?
The canonical SMILES for 2-amino-3-bromo-4,6-difluorobenzonitrile is N#Cc1c(F)cc(F)c(Br)c1N.
What is the InChIKey of 2-amino-3-bromo-4,6-difluorobenzonitrile?
The InChIKey is HPIUAMBWHHHYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF2N2/c8-6-5(10)1-4(9)3(2-11)7(6)12/h1H,12H2.
What are the key properties of 2-amino-3-bromo-4,6-difluorobenzonitrile?
2-amino-3-bromo-4,6-difluorobenzonitrile has a molecular weight of 233.01 g/mol, XLogP of 2.18, 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-4,6-difluorobenzonitrile is sourced from PubChem (CID 102742071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).