9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide

C13H7BrF3NO2S2 — CID 23546054

IUPAC9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide
SMILESO=S1(=O)N=S(c2ccc(Br)cc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H7BrF3NO2S2/c14-9-2-4-10(5-3-9)21-11-6-1-8(13(15,16)17)7-12(11)22(19,20)18-21/h1-7H
InChIKeyYNELQQJKQGMKNY-UHFFFAOYSA-N
MW410.24 g/mol
LogP4.39
Rot. Bonds1

About 9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide

9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide (PubChem CID 23546054) has the molecular formula C13H7BrF3NO2S2 and a molecular weight of 410.24 g/mol. Its IUPAC name is 9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide.

Molecular Properties

Compound Name9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide
PubChem CID23546054
Molecular FormulaC13H7BrF3NO2S2
Molecular Weight410.24 g/mol
Exact Mass408.91
IUPAC Name9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide
SMILESO=S1(=O)N=S(c2ccc(Br)cc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H7BrF3NO2S2/c14-9-2-4-10(5-3-9)21-11-6-1-8(13(15,16)17)7-12(11)22(19,20)18-21/h1-7H
InChIKeyYNELQQJKQGMKNY-UHFFFAOYSA-N
XLogP4.39
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide?
The IUPAC name of 9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide (CID 23546054) is 9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide.
What is the SMILES notation for 9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide?
The canonical SMILES for 9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide is O=S1(=O)N=S(c2ccc(Br)cc2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide?
The InChIKey is YNELQQJKQGMKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3NO2S2/c14-9-2-4-10(5-3-9)21-11-6-1-8(13(15,16)17)7-12(11)22(19,20)18-21/h1-7H.
What are the key properties of 9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide?
9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide has a molecular weight of 410.24 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-4-(trifluoromethyl)-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide is sourced from PubChem (CID 23546054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).