1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone

C12H9F6NO2 — CID 10946921

IUPAC1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone
SMILESCN(C)/C=C1\C=C(C(=O)C(F)(F)F)C=C1C(=O)C(F)(F)F
InChIInChI=1S/C12H9F6NO2/c1-19(2)5-7-3-6(9(20)11(13,14)15)4-8(7)10(21)12(16,17)18/h3-5H,1-2H3/b7-5+
InChIKeyOGAYPVDMXCDCMP-FNORWQNLSA-N
MW313.20 g/mol
LogP2.56
Rot. Bonds3

About 1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone

1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone (PubChem CID 10946921) has the molecular formula C12H9F6NO2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone
PubChem CID10946921
Molecular FormulaC12H9F6NO2
Molecular Weight313.20 g/mol
Exact Mass313.05
IUPAC Name1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone
SMILESCN(C)/C=C1\C=C(C(=O)C(F)(F)F)C=C1C(=O)C(F)(F)F
InChIInChI=1S/C12H9F6NO2/c1-19(2)5-7-3-6(9(20)11(13,14)15)4-8(7)10(21)12(16,17)18/h3-5H,1-2H3/b7-5+
InChIKeyOGAYPVDMXCDCMP-FNORWQNLSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone (CID 10946921) is 1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone is CN(C)/C=C1\C=C(C(=O)C(F)(F)F)C=C1C(=O)C(F)(F)F.
What is the InChIKey of 1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is OGAYPVDMXCDCMP-FNORWQNLSA-N. The full InChI is InChI=1S/C12H9F6NO2/c1-19(2)5-7-3-6(9(20)11(13,14)15)4-8(7)10(21)12(16,17)18/h3-5H,1-2H3/b7-5+.
What are the key properties of 1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone?
1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 313.20 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-(dimethylaminomethylidene)-4-(2,2,2-trifluoroacetyl)cyclopenta-1,4-dien-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 10946921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).