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

C10H6F3N3 — CID 14721249

IUPAC4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESCN(C)c1c(F)c(F)c(C#N)c(C#N)c1F
InChIInChI=1S/C10H6F3N3/c1-16(2)10-8(12)6(4-15)5(3-14)7(11)9(10)13/h1-2H3
InChIKeyMNMHXZWADGDHBM-UHFFFAOYSA-N
MW225.17 g/mol
LogP1.91
Rot. Bonds1

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

4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile (PubChem CID 14721249) has the molecular formula C10H6F3N3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
PubChem CID14721249
Molecular FormulaC10H6F3N3
Molecular Weight225.17 g/mol
Exact Mass225.05
IUPAC Name4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESCN(C)c1c(F)c(F)c(C#N)c(C#N)c1F
InChIInChI=1S/C10H6F3N3/c1-16(2)10-8(12)6(4-15)5(3-14)7(11)9(10)13/h1-2H3
InChIKeyMNMHXZWADGDHBM-UHFFFAOYSA-N
XLogP1.91
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.91
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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Related Compounds

4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 139814154
2-(dipropylamino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile
CID 3050970
2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile
CID 87620295
2,4,6-trifluorobenzene-1,3,5-tricarbonitrile
CID 12745042
[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]-(2,3,4,5,6-pentafluorophenyl)azanide
CID 23265232
2,4-difluoro-6-methylbenzene-1,3,5-tricarbonitrile
CID 167515087
1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile
CID 11610768
4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 19352145
3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 142705147
2-chloro-3,4,5,6-tetrafluorobenzonitrile
CID 25067355
6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile
CID 166870582
3-(aminomethyl)-6-(dimethylamino)-2-fluorobenzonitrile
CID 141161263

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile (CID 14721249) is 4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile is CN(C)c1c(F)c(F)c(C#N)c(C#N)c1F.
What is the InChIKey of 4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The InChIKey is MNMHXZWADGDHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3/c1-16(2)10-8(12)6(4-15)5(3-14)7(11)9(10)13/h1-2H3.
What are the key properties of 4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile has a molecular weight of 225.17 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 14721249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).