2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione

C18H14F3NO2 — CID 59962825

IUPAC2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCN1/C(=C\C2=C(F)C(=O)C(F)=C(F)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C18H14F3NO2/c1-18(2)10-6-4-5-7-11(10)22(3)12(18)8-9-13(19)17(24)15(21)14(20)16(9)23/h4-8H,1-3H3/b12-8-
InChIKeyYRVUKAWHIMPEDR-WQLSENKSSA-N
MW333.31 g/mol
LogP3.82
Rot. Bonds1

About 2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 59962825) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID59962825
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCN1/C(=C\C2=C(F)C(=O)C(F)=C(F)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C18H14F3NO2/c1-18(2)10-6-4-5-7-11(10)22(3)12(18)8-9-13(19)17(24)15(21)14(20)16(9)23/h4-8H,1-3H3/b12-8-
InChIKeyYRVUKAWHIMPEDR-WQLSENKSSA-N
XLogP3.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
1,3,3-trimethyl-2-(nitrosomethylidene)indole
CID 4625557
(2Z)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402485
(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402484
10-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 101250838
10-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 101199233
3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 101054428
9,9,10-trimethylacridine
CID 610451
2-[(1-methylquinolin-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuta-1,3-diene-1,3-diol
CID 89242253
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 177449066
3-[[(2S)-1-hydroxypropan-2-yl]amino]-4-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 10782379

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione (CID 59962825) is 2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione is CN1/C(=C\C2=C(F)C(=O)C(F)=C(F)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YRVUKAWHIMPEDR-WQLSENKSSA-N. The full InChI is InChI=1S/C18H14F3NO2/c1-18(2)10-6-4-5-7-11(10)22(3)12(18)8-9-13(19)17(24)15(21)14(20)16(9)23/h4-8H,1-3H3/b12-8-.
What are the key properties of 2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 333.31 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 59962825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).