5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile

C15H20F2N2S — CID 106805243

IUPAC5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile
SMILESCCNC(C#N)(CC)CCCSc1cc(F)ccc1F
InChIInChI=1S/C15H20F2N2S/c1-3-15(11-18,19-4-2)8-5-9-20-14-10-12(16)6-7-13(14)17/h6-7,10,19H,3-5,8-9H2,1-2H3
InChIKeyHIQJURKPQWEQRR-UHFFFAOYSA-N
MW298.40 g/mol
LogP4.12
Rot. Bonds8

About 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile

5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile (PubChem CID 106805243) has the molecular formula C15H20F2N2S and a molecular weight of 298.40 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile
PubChem CID106805243
Molecular FormulaC15H20F2N2S
Molecular Weight298.40 g/mol
Exact Mass298.13
IUPAC Name5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile
SMILESCCNC(C#N)(CC)CCCSc1cc(F)ccc1F
InChIInChI=1S/C15H20F2N2S/c1-3-15(11-18,19-4-2)8-5-9-20-14-10-12(16)6-7-13(14)17/h6-7,10,19H,3-5,8-9H2,1-2H3
InChIKeyHIQJURKPQWEQRR-UHFFFAOYSA-N
XLogP4.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 54.12
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

5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805046
5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 65257227
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807405
5-(2,5-difluorophenyl)sulfanylpentanenitrile
CID 60665590
3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol
CID 106811633
5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile
CID 106805440
4-(2,5-difluorophenyl)sulfanylbutan-1-amine
CID 43530759
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile
CID 106924769
5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804787
5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805150
2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile
CID 63905556
2-ethyl-2-(ethylamino)-5-(2-methoxyethylsulfanyl)pentanenitrile
CID 106805031

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile?
The IUPAC name of 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile (CID 106805243) is 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile.
What is the SMILES notation for 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile?
The canonical SMILES for 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile is CCNC(C#N)(CC)CCCSc1cc(F)ccc1F.
What is the InChIKey of 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile?
The InChIKey is HIQJURKPQWEQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2S/c1-3-15(11-18,19-4-2)8-5-9-20-14-10-12(16)6-7-13(14)17/h6-7,10,19H,3-5,8-9H2,1-2H3.
What are the key properties of 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile?
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile has a molecular weight of 298.40 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile is sourced from PubChem (CID 106805243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).