4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile

C16H18F3N3 — CID 139814154

IUPAC4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESCCCCN(CCCC)c1c(F)c(F)c(C#N)c(C#N)c1F
InChIInChI=1S/C16H18F3N3/c1-3-5-7-22(8-6-4-2)16-14(18)12(10-21)11(9-20)13(17)15(16)19/h3-8H2,1-2H3
InChIKeyVNMLNMNITPYNGJ-UHFFFAOYSA-N
MW309.34 g/mol
LogP4.25
Rot. Bonds7

About 4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile

4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile (PubChem CID 139814154) has the molecular formula C16H18F3N3 and a molecular weight of 309.34 g/mol. Its IUPAC name is 4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
PubChem CID139814154
Molecular FormulaC16H18F3N3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESCCCCN(CCCC)c1c(F)c(F)c(C#N)c(C#N)c1F
InChIInChI=1S/C16H18F3N3/c1-3-5-7-22(8-6-4-2)16-14(18)12(10-21)11(9-20)13(17)15(16)19/h3-8H2,1-2H3
InChIKeyVNMLNMNITPYNGJ-UHFFFAOYSA-N
XLogP4.25
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile (CID 139814154) is 4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile is CCCCN(CCCC)c1c(F)c(F)c(C#N)c(C#N)c1F.
What is the InChIKey of 4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The InChIKey is VNMLNMNITPYNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3/c1-3-5-7-22(8-6-4-2)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-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile has a molecular weight of 309.34 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 139814154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).