3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile

C8H14F2N2O — CID 103080624

IUPAC3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile
SMILESCC(CC#N)NCCOCC(F)F
InChIInChI=1S/C8H14F2N2O/c1-7(2-3-11)12-4-5-13-6-8(9)10/h7-8,12H,2,4-6H2,1H3
InChIKeyDWEYXTKVZOTPOF-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.16
Rot. Bonds7

About 3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile

3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile (PubChem CID 103080624) has the molecular formula C8H14F2N2O and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile
PubChem CID103080624
Molecular FormulaC8H14F2N2O
Molecular Weight192.21 g/mol
Exact Mass192.11
IUPAC Name3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile
SMILESCC(CC#N)NCCOCC(F)F
InChIInChI=1S/C8H14F2N2O/c1-7(2-3-11)12-4-5-13-6-8(9)10/h7-8,12H,2,4-6H2,1H3
InChIKeyDWEYXTKVZOTPOF-UHFFFAOYSA-N
XLogP1.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.16
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile (CID 103080624) is 3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile is CC(CC#N)NCCOCC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile?
The InChIKey is DWEYXTKVZOTPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O/c1-7(2-3-11)12-4-5-13-6-8(9)10/h7-8,12H,2,4-6H2,1H3.
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile?
3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile has a molecular weight of 192.21 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethylamino]butanenitrile is sourced from PubChem (CID 103080624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).