3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile

C11H11BrF2N2O — CID 103081371

IUPAC3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCOCC(F)F)c(Br)c1
InChIInChI=1S/C11H11BrF2N2O/c12-9-5-8(6-15)1-2-10(9)16-3-4-17-7-11(13)14/h1-2,5,11,16H,3-4,7H2
InChIKeyBWGHVOPTNXSUPF-UHFFFAOYSA-N
MW305.12 g/mol
LogP3.01
Rot. Bonds6

About 3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile

3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile (PubChem CID 103081371) has the molecular formula C11H11BrF2N2O and a molecular weight of 305.12 g/mol. Its IUPAC name is 3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile
PubChem CID103081371
Molecular FormulaC11H11BrF2N2O
Molecular Weight305.12 g/mol
Exact Mass304.00
IUPAC Name3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCOCC(F)F)c(Br)c1
InChIInChI=1S/C11H11BrF2N2O/c12-9-5-8(6-15)1-2-10(9)16-3-4-17-7-11(13)14/h1-2,5,11,16H,3-4,7H2
InChIKeyBWGHVOPTNXSUPF-UHFFFAOYSA-N
XLogP3.01
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile (CID 103081371) is 3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile is N#Cc1ccc(NCCOCC(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile?
The InChIKey is BWGHVOPTNXSUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O/c12-9-5-8(6-15)1-2-10(9)16-3-4-17-7-11(13)14/h1-2,5,11,16H,3-4,7H2.
What are the key properties of 3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile?
3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile has a molecular weight of 305.12 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile is sourced from PubChem (CID 103081371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).