2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile

C10H9BrF2N2O — CID 68621920

IUPAC2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile
SMILESCC(N)(C#N)COc1cc(F)c(F)cc1Br
InChIInChI=1S/C10H9BrF2N2O/c1-10(15,4-14)5-16-9-3-8(13)7(12)2-6(9)11/h2-3H,5,15H2,1H3
InChIKeyMRRYRIDMTRQJIU-UHFFFAOYSA-N
MW291.10 g/mol
LogP2.35
Rot. Bonds3

About 2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile

2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile (PubChem CID 68621920) has the molecular formula C10H9BrF2N2O and a molecular weight of 291.10 g/mol. Its IUPAC name is 2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile
PubChem CID68621920
Molecular FormulaC10H9BrF2N2O
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Name2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile
SMILESCC(N)(C#N)COc1cc(F)c(F)cc1Br
InChIInChI=1S/C10H9BrF2N2O/c1-10(15,4-14)5-16-9-3-8(13)7(12)2-6(9)11/h2-3H,5,15H2,1H3
InChIKeyMRRYRIDMTRQJIU-UHFFFAOYSA-N
XLogP2.35
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile?
The IUPAC name of 2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile (CID 68621920) is 2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile.
What is the SMILES notation for 2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile?
The canonical SMILES for 2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile is CC(N)(C#N)COc1cc(F)c(F)cc1Br.
What is the InChIKey of 2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile?
The InChIKey is MRRYRIDMTRQJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N2O/c1-10(15,4-14)5-16-9-3-8(13)7(12)2-6(9)11/h2-3H,5,15H2,1H3.
What are the key properties of 2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile?
2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile has a molecular weight of 291.10 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile is sourced from PubChem (CID 68621920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).