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

C12H10ClF5O2 — CID 61085332

IUPAC7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESFC(F)(F)C(F)(F)C(Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H10ClF5O2/c13-10(11(14,15)12(16,17)18)7-2-3-8-9(6-7)20-5-1-4-19-8/h2-3,6,10H,1,4-5H2
InChIKeyFYRJBUMHZLOUOW-UHFFFAOYSA-N
MW316.65 g/mol
LogP4.33
Rot. Bonds2

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

7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 61085332) has the molecular formula C12H10ClF5O2 and a molecular weight of 316.65 g/mol. Its IUPAC name is 7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID61085332
Molecular FormulaC12H10ClF5O2
Molecular Weight316.65 g/mol
Exact Mass316.03
IUPAC Name7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESFC(F)(F)C(F)(F)C(Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H10ClF5O2/c13-10(11(14,15)12(16,17)18)7-2-3-8-9(6-7)20-5-1-4-19-8/h2-3,6,10H,1,4-5H2
InChIKeyFYRJBUMHZLOUOW-UHFFFAOYSA-N
XLogP4.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.65
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 43248518
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312431
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethyl]hydrazine
CID 105215563
5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294225
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
7-[chloro-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429848
7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61085543
7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429585
7-[(3-bromo-4-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81460256
7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684711
[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium
CID 7129415

Frequently Asked Questions

What is the IUPAC name of 7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 61085332) is 7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine is FC(F)(F)C(F)(F)C(Cl)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is FYRJBUMHZLOUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF5O2/c13-10(11(14,15)12(16,17)18)7-2-3-8-9(6-7)20-5-1-4-19-8/h2-3,6,10H,1,4-5H2.
What are the key properties of 7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 316.65 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 61085332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).