7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine

C11H9Cl2F3O2 — CID 61084814

IUPAC7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESFC(F)(F)C(Cl)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C11H9Cl2F3O2/c12-7-5-9-8(17-2-1-3-18-9)4-6(7)10(13)11(14,15)16/h4-5,10H,1-3H2
InChIKeyVGHDEUHCCOTQMP-UHFFFAOYSA-N
MW301.09 g/mol
LogP4.34
Rot. Bonds1

About 7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 61084814) has the molecular formula C11H9Cl2F3O2 and a molecular weight of 301.09 g/mol. Its IUPAC name is 7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID61084814
Molecular FormulaC11H9Cl2F3O2
Molecular Weight301.09 g/mol
Exact Mass299.99
IUPAC Name7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESFC(F)(F)C(Cl)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C11H9Cl2F3O2/c12-7-5-9-8(17-2-1-3-18-9)4-6(7)10(13)11(14,15)16/h4-5,10H,1-3H2
InChIKeyVGHDEUHCCOTQMP-UHFFFAOYSA-N
XLogP4.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 61084814) is 7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine is FC(F)(F)C(Cl)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is VGHDEUHCCOTQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F3O2/c12-7-5-9-8(17-2-1-3-18-9)4-6(7)10(13)11(14,15)16/h4-5,10H,1-3H2.
What are the key properties of 7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 301.09 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(1-chloro-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 61084814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).