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

C14H14F3N3 — CID 3050970

IUPAC2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile
SMILESCCCN(CCC)c1c(F)c(C#N)c(F)c(F)c1C#N
InChIInChI=1S/C14H14F3N3/c1-3-5-20(6-4-2)14-10(8-19)12(16)11(15)9(7-18)13(14)17/h3-6H2,1-2H3
InChIKeyMOQOSQYVIZYXMK-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.47
Rot. Bonds5

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

2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile (PubChem CID 3050970) has the molecular formula C14H14F3N3 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile
PubChem CID3050970
Molecular FormulaC14H14F3N3
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile
SMILESCCCN(CCC)c1c(F)c(C#N)c(F)c(F)c1C#N
InChIInChI=1S/C14H14F3N3/c1-3-5-20(6-4-2)14-10(8-19)12(16)11(15)9(7-18)13(14)17/h3-6H2,1-2H3
InChIKeyMOQOSQYVIZYXMK-UHFFFAOYSA-N
XLogP3.47
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.47
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 2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile?
The IUPAC name of 2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile (CID 3050970) is 2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile?
The canonical SMILES for 2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile is CCCN(CCC)c1c(F)c(C#N)c(F)c(F)c1C#N.
What is the InChIKey of 2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile?
The InChIKey is MOQOSQYVIZYXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3/c1-3-5-20(6-4-2)14-10(8-19)12(16)11(15)9(7-18)13(14)17/h3-6H2,1-2H3.
What are the key properties of 2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile?
2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile has a molecular weight of 281.28 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile is sourced from PubChem (CID 3050970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).