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

C12H11Cl2F3O2 — CID 61085222

IUPAC7-chloro-8-(1-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESFC(F)(F)CC(Cl)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C12H11Cl2F3O2/c13-8-5-11-10(18-2-1-3-19-11)4-7(8)9(14)6-12(15,16)17/h4-5,9H,1-3,6H2
InChIKeyQVIXRJZUFUSHFW-UHFFFAOYSA-N
MW315.12 g/mol
LogP4.73
Rot. Bonds2

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

7-chloro-8-(1-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 61085222) has the molecular formula C12H11Cl2F3O2 and a molecular weight of 315.12 g/mol. Its IUPAC name is 7-chloro-8-(1-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-chloro-8-(1-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID61085222
Molecular FormulaC12H11Cl2F3O2
Molecular Weight315.12 g/mol
Exact Mass314.01
IUPAC Name7-chloro-8-(1-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESFC(F)(F)CC(Cl)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C12H11Cl2F3O2/c13-8-5-11-10(18-2-1-3-19-11)4-7(8)9(14)6-12(15,16)17/h4-5,9H,1-3,6H2
InChIKeyQVIXRJZUFUSHFW-UHFFFAOYSA-N
XLogP4.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 54.73
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-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-chloro-8-(1-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 61085222) is 7-chloro-8-(1-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-chloro-8-(1-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-chloro-8-(1-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine is FC(F)(F)CC(Cl)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 7-chloro-8-(1-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is QVIXRJZUFUSHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3O2/c13-8-5-11-10(18-2-1-3-19-11)4-7(8)9(14)6-12(15,16)17/h4-5,9H,1-3,6H2.
What are the key properties of 7-chloro-8-(1-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-chloro-8-(1-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 315.12 g/mol, XLogP of 4.73, 2 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-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 61085222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).