2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile

C21H16F3NO2 — CID 57097284

IUPAC2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile
SMILESCOc1ccc2c(c1)C(CC#N)=C(C)C2=Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F3NO2/c1-13-17(9-10-25)20-12-16(26-2)7-8-18(20)19(13)11-14-3-5-15(6-4-14)27-21(22,23)24/h3-8,11-12H,9H2,1-2H3
InChIKeyFIMNASDFJMOWIG-UHFFFAOYSA-N
MW371.36 g/mol
LogP5.84
Rot. Bonds4

About 2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile

2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile (PubChem CID 57097284) has the molecular formula C21H16F3NO2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile
PubChem CID57097284
Molecular FormulaC21H16F3NO2
Molecular Weight371.36 g/mol
Exact Mass371.11
IUPAC Name2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile
SMILESCOc1ccc2c(c1)C(CC#N)=C(C)C2=Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F3NO2/c1-13-17(9-10-25)20-12-16(26-2)7-8-18(20)19(13)11-14-3-5-15(6-4-14)27-21(22,23)24/h3-8,11-12H,9H2,1-2H3
InChIKeyFIMNASDFJMOWIG-UHFFFAOYSA-N
XLogP5.84
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.36
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-chlorophenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetonitrile
CID 57180957
2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 146446794
2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171
2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
CID 19356678
2-[(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 10150304
2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 146478126
2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-6-(trifluoromethoxy)inden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide
CID 151772558
2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 135239113
2-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094237
2-methoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377970
5-methoxy-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228264
5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole
CID 155526331

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile?
The IUPAC name of 2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile (CID 57097284) is 2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile?
The canonical SMILES for 2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile is COc1ccc2c(c1)C(CC#N)=C(C)C2=Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile?
The InChIKey is FIMNASDFJMOWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO2/c1-13-17(9-10-25)20-12-16(26-2)7-8-18(20)19(13)11-14-3-5-15(6-4-14)27-21(22,23)24/h3-8,11-12H,9H2,1-2H3.
What are the key properties of 2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile?
2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile has a molecular weight of 371.36 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylidene]inden-1-yl]acetonitrile is sourced from PubChem (CID 57097284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).