2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile

C16H11F3N2O3S — CID 69266655

IUPAC2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@@H]3[C@@H]([C@@H]4C=C[C@H]3C4)S2(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C16H11F3N2O3S/c17-16(18,19)12-6-11(4-3-10(12)7-20)21-15(22)13-8-1-2-9(5-8)14(13)25(21,23)24/h1-4,6,8-9,13-14H,5H2/t8-,9+,13-,14+/m0/s1
InChIKeyQBEMQSSTAOQZHO-KNUWBNEDSA-N
MW368.34 g/mol
LogP2.44
Rot. Bonds1

About 2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile

2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile (PubChem CID 69266655) has the molecular formula C16H11F3N2O3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
PubChem CID69266655
Molecular FormulaC16H11F3N2O3S
Molecular Weight368.34 g/mol
Exact Mass368.04
IUPAC Name2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@@H]3[C@@H]([C@@H]4C=C[C@H]3C4)S2(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C16H11F3N2O3S/c17-16(18,19)12-6-11(4-3-10(12)7-20)21-15(22)13-8-1-2-9(5-8)14(13)25(21,23)24/h1-4,6,8-9,13-14H,5H2/t8-,9+,13-,14+/m0/s1
InChIKeyQBEMQSSTAOQZHO-KNUWBNEDSA-N
XLogP2.44
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile with MolForge

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Related Compounds

4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268933
4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268333
4-[(1S,6R,7R)-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 23598962
4-(3-amino-2-oxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 65483019
4-[(1R,2S,6R,7S,8S,9R)-8,9-dihydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 24851950
4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268954
4-[(1S,2R,6R,7S,8R)-8-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268057
4-[(1R,2R,6R,7S,8S)-8-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707264
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-[(1R,2R,6R,7S,9R)-9-amino-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68506593
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
The IUPAC name of 2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile (CID 69266655) is 2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
The canonical SMILES for 2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile is N#Cc1ccc(N2C(=O)[C@@H]3[C@@H]([C@@H]4C=C[C@H]3C4)S2(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
The InChIKey is QBEMQSSTAOQZHO-KNUWBNEDSA-N. The full InChI is InChI=1S/C16H11F3N2O3S/c17-16(18,19)12-6-11(4-3-10(12)7-20)21-15(22)13-8-1-2-9(5-8)14(13)25(21,23)24/h1-4,6,8-9,13-14H,5H2/t8-,9+,13-,14+/m0/s1.
What are the key properties of 2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile has a molecular weight of 368.34 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile is sourced from PubChem (CID 69266655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).