2,3-dichloro-8-(trifluoromethyl)-1-benzazocine

C12H6Cl2F3N — CID 123392164

IUPAC2,3-dichloro-8-(trifluoromethyl)-1-benzazocine
SMILESFC(F)(F)c1ccc2c(c1)=CC=CC(Cl)=C(Cl)N=2
InChIInChI=1S/C12H6Cl2F3N/c13-9-3-1-2-7-6-8(12(15,16)17)4-5-10(7)18-11(9)14/h1-6H
InChIKeyQSQLYTRLSBQGNH-UHFFFAOYSA-N
MW292.09 g/mol
LogP3.32
Rot. Bonds

About 2,3-dichloro-8-(trifluoromethyl)-1-benzazocine

2,3-dichloro-8-(trifluoromethyl)-1-benzazocine (PubChem CID 123392164) has the molecular formula C12H6Cl2F3N and a molecular weight of 292.09 g/mol. Its IUPAC name is 2,3-dichloro-8-(trifluoromethyl)-1-benzazocine.

Molecular Properties

Compound Name2,3-dichloro-8-(trifluoromethyl)-1-benzazocine
PubChem CID123392164
Molecular FormulaC12H6Cl2F3N
Molecular Weight292.09 g/mol
Exact Mass290.98
IUPAC Name2,3-dichloro-8-(trifluoromethyl)-1-benzazocine
SMILESFC(F)(F)c1ccc2c(c1)=CC=CC(Cl)=C(Cl)N=2
InChIInChI=1S/C12H6Cl2F3N/c13-9-3-1-2-7-6-8(12(15,16)17)4-5-10(7)18-11(9)14/h1-6H
InChIKeyQSQLYTRLSBQGNH-UHFFFAOYSA-N
XLogP3.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.09
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6,12-Dichlorobenzo[c][1,5]benzodiazocine
CID 13507302
2,3-Dichloro-2-(trifluoromethyl)indole
CID 22420993
N-[(2Z)-4-chloro-1,1,1-trifluoropenta-2,4-dien-2-yl]-4-ethylcyclohexa-2,4-dien-1-imine
CID 141944715
(6E)-6-(1-chloropropylidene)-3-(1,1-difluoroethyl)-N-methylcyclohexa-2,4-dien-1-imine
CID 142290673
5-chloro-N-methyl-2-(trifluoromethyl)cyclohepta-2,4,6-trien-1-imine
CID 146245373
(1Z,2E,4Z,6E)-2,6-dichloro-3,4-bis(ethenyl)-1,5-benzodiazocine
CID 145382700
6-Chlorobenzo[c][1]benzazocine
CID 177731430
8-Chloro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
CID 11679827
(4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine
CID 15961548
6-Chlorodibenzo[b,f]azocine
CID 25035203

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-8-(trifluoromethyl)-1-benzazocine?
The IUPAC name of 2,3-dichloro-8-(trifluoromethyl)-1-benzazocine (CID 123392164) is 2,3-dichloro-8-(trifluoromethyl)-1-benzazocine.
What is the SMILES notation for 2,3-dichloro-8-(trifluoromethyl)-1-benzazocine?
The canonical SMILES for 2,3-dichloro-8-(trifluoromethyl)-1-benzazocine is FC(F)(F)c1ccc2c(c1)=CC=CC(Cl)=C(Cl)N=2.
What is the InChIKey of 2,3-dichloro-8-(trifluoromethyl)-1-benzazocine?
The InChIKey is QSQLYTRLSBQGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F3N/c13-9-3-1-2-7-6-8(12(15,16)17)4-5-10(7)18-11(9)14/h1-6H.
What are the key properties of 2,3-dichloro-8-(trifluoromethyl)-1-benzazocine?
2,3-dichloro-8-(trifluoromethyl)-1-benzazocine has a molecular weight of 292.09 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-8-(trifluoromethyl)-1-benzazocine is sourced from PubChem (CID 123392164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).