4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile

C13H12F2N4O — CID 103081512

IUPAC4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1NCCOCC(F)F
InChIInChI=1S/C13H12F2N4O/c14-12(15)8-20-6-5-17-13-9-3-1-2-4-10(9)18-19-11(13)7-16/h1-4,12H,5-6,8H2,(H,17,18)
InChIKeyQOXJHGXPALVABS-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.20
Rot. Bonds6

About 4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile

4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile (PubChem CID 103081512) has the molecular formula C13H12F2N4O and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile
PubChem CID103081512
Molecular FormulaC13H12F2N4O
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1NCCOCC(F)F
InChIInChI=1S/C13H12F2N4O/c14-12(15)8-20-6-5-17-13-9-3-1-2-4-10(9)18-19-11(13)7-16/h1-4,12H,5-6,8H2,(H,17,18)
InChIKeyQOXJHGXPALVABS-UHFFFAOYSA-N
XLogP2.20
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile (CID 103081512) is 4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile is N#Cc1nnc2ccccc2c1NCCOCC(F)F.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile?
The InChIKey is QOXJHGXPALVABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O/c14-12(15)8-20-6-5-17-13-9-3-1-2-4-10(9)18-19-11(13)7-16/h1-4,12H,5-6,8H2,(H,17,18).
What are the key properties of 4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile?
4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile has a molecular weight of 278.26 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxy)ethylamino]cinnoline-3-carbonitrile is sourced from PubChem (CID 103081512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).