2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile

C13H14F4N2O — CID 103289965

IUPAC2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile
SMILESCCNC(C)(C#N)CCOc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H14F4N2O/c1-3-19-13(2,7-18)4-5-20-12-10(16)8(14)6-9(15)11(12)17/h6,19H,3-5H2,1-2H3
InChIKeyXONPTXBMLSIWCE-UHFFFAOYSA-N
MW290.26 g/mol
LogP2.90
Rot. Bonds6

About 2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile

2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile (PubChem CID 103289965) has the molecular formula C13H14F4N2O and a molecular weight of 290.26 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile
PubChem CID103289965
Molecular FormulaC13H14F4N2O
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC Name2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile
SMILESCCNC(C)(C#N)CCOc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H14F4N2O/c1-3-19-13(2,7-18)4-5-20-12-10(16)8(14)6-9(15)11(12)17/h6,19H,3-5H2,1-2H3
InChIKeyXONPTXBMLSIWCE-UHFFFAOYSA-N
XLogP2.90
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-4-(2-fluorophenoxy)-1-butanamine
CID 2247152
N-(tert-butyl)-4-(4-fluorophenoxy)-1-butanamine
CID 2053885
Cambridge id 5533708
CID 2248089
3-(4-Fluorophenoxy)-N-methyl-1-propanamine
CID 23004749
N-[3-(2-fluorophenoxy)propyl]-1-butanamine
CID 2251064
N-[3-(4-fluorophenoxy)propyl]-1-butanamine
CID 2251258
N-[3-(4-fluorophenoxy)propyl]-2-butanamine oxalate
CID 2934872
N-(tert-butyl)-3-(4-fluorophenoxy)-1-propanamine
CID 6456454
3-(3-fluorophenoxy)-N-methylpropan-1-amine
CID 28260032
3-(4-fluorophenoxy)-N-propylpropan-1-amine
CID 28879124
3-(3,5-difluorophenoxy)-N-methylpropan-1-amine
CID 62785427
3-(3,5-difluorophenoxy)-N-ethylpropan-1-amine
CID 62785429

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile?
The IUPAC name of 2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile (CID 103289965) is 2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile.
What is the SMILES notation for 2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile?
The canonical SMILES for 2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile is CCNC(C)(C#N)CCOc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile?
The InChIKey is XONPTXBMLSIWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O/c1-3-19-13(2,7-18)4-5-20-12-10(16)8(14)6-9(15)11(12)17/h6,19H,3-5H2,1-2H3.
What are the key properties of 2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile?
2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile has a molecular weight of 290.26 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile is sourced from PubChem (CID 103289965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).