2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile

C14H16F4N2O — CID 106804976

IUPAC2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile
SMILESCCC(C#N)(CCCOc1c(F)c(F)cc(F)c1F)NC
InChIInChI=1S/C14H16F4N2O/c1-3-14(8-19,20-2)5-4-6-21-13-11(17)9(15)7-10(16)12(13)18/h7,20H,3-6H2,1-2H3
InChIKeyHAMJNCQYDZFBDV-UHFFFAOYSA-N
MW304.29 g/mol
LogP3.29
Rot. Bonds7

About 2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile

2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile (PubChem CID 106804976) has the molecular formula C14H16F4N2O and a molecular weight of 304.29 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile
PubChem CID106804976
Molecular FormulaC14H16F4N2O
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile
SMILESCCC(C#N)(CCCOc1c(F)c(F)cc(F)c1F)NC
InChIInChI=1S/C14H16F4N2O/c1-3-14(8-19,20-2)5-4-6-21-13-11(17)9(15)7-10(16)12(13)18/h7,20H,3-6H2,1-2H3
InChIKeyHAMJNCQYDZFBDV-UHFFFAOYSA-N
XLogP3.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(methylamino)-5-(4-propoxyphenoxy)pentanenitrile
CID 106804620
2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile
CID 103289965
5-(2-ethoxyphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804515
5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804519
5-(2-ethoxyethoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804379
5-(2,2-difluoroethoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804900
3-butoxy-1,2,4,5-tetrafluorobenzene
CID 22416140
5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804633
2-ethyl-2-(methylamino)-5-(2,2,3,3,3-pentafluoropropoxy)pentanenitrile
CID 106804865
5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 107667825
2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile
CID 106804660
5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804442

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile?
The IUPAC name of 2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile (CID 106804976) is 2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile is CCC(C#N)(CCCOc1c(F)c(F)cc(F)c1F)NC.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile?
The InChIKey is HAMJNCQYDZFBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O/c1-3-14(8-19,20-2)5-4-6-21-13-11(17)9(15)7-10(16)12(13)18/h7,20H,3-6H2,1-2H3.
What are the key properties of 2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile?
2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile has a molecular weight of 304.29 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile is sourced from PubChem (CID 106804976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).