4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile

C16H18F3N3S — CID 23088261

IUPAC4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESCCN(CC)CCCCSc1c(F)c(F)c(C#N)c(C#N)c1F
InChIInChI=1S/C16H18F3N3S/c1-3-22(4-2)7-5-6-8-23-16-14(18)12(10-21)11(9-20)13(17)15(16)19/h3-8H2,1-2H3
InChIKeyWNDDWTZFZASXFT-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.06
Rot. Bonds8

About 4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile

4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile (PubChem CID 23088261) has the molecular formula C16H18F3N3S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
PubChem CID23088261
Molecular FormulaC16H18F3N3S
Molecular Weight341.40 g/mol
Exact Mass341.12
IUPAC Name4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESCCN(CC)CCCCSc1c(F)c(F)c(C#N)c(C#N)c1F
InChIInChI=1S/C16H18F3N3S/c1-3-22(4-2)7-5-6-8-23-16-14(18)12(10-21)11(9-20)13(17)15(16)19/h3-8H2,1-2H3
InChIKeyWNDDWTZFZASXFT-UHFFFAOYSA-N
XLogP4.06
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile (CID 23088261) is 4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile is CCN(CC)CCCCSc1c(F)c(F)c(C#N)c(C#N)c1F.
What is the InChIKey of 4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The InChIKey is WNDDWTZFZASXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3S/c1-3-22(4-2)7-5-6-8-23-16-14(18)12(10-21)11(9-20)13(17)15(16)19/h3-8H2,1-2H3.
What are the key properties of 4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile has a molecular weight of 341.40 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 23088261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).