2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile

C19H12ClF3N6 — CID 168608658

IUPAC2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc(Cl)c1-n1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C19H12ClF3N6/c20-13-5-3-6-14(27-15(10-26)11(8-24)9-25)17(13)29-16-7-2-1-4-12(16)18(28-29)19(21,22)23/h3,5-6,27H,1-2,4,7H2
InChIKeyYGHZBRLXVZGBER-UHFFFAOYSA-N
MW416.79 g/mol
LogP4.66
Rot. Bonds3

About 2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile

2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608658) has the molecular formula C19H12ClF3N6 and a molecular weight of 416.79 g/mol. Its IUPAC name is 2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608658
Molecular FormulaC19H12ClF3N6
Molecular Weight416.79 g/mol
Exact Mass416.08
IUPAC Name2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc(Cl)c1-n1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C19H12ClF3N6/c20-13-5-3-6-14(27-15(10-26)11(8-24)9-25)17(13)29-16-7-2-1-4-12(16)18(28-29)19(21,22)23/h3,5-6,27H,1-2,4,7H2
InChIKeyYGHZBRLXVZGBER-UHFFFAOYSA-N
XLogP4.66
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile (CID 168608658) is 2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cccc(Cl)c1-n1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is YGHZBRLXVZGBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N6/c20-13-5-3-6-14(27-15(10-26)11(8-24)9-25)17(13)29-16-7-2-1-4-12(16)18(28-29)19(21,22)23/h3,5-6,27H,1-2,4,7H2.
What are the key properties of 2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile?
2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 416.79 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).