1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol

C12H10ClF5O3 — CID 61081191

IUPAC1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol
SMILESOC(c1cc2c(cc1Cl)OCCCO2)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10ClF5O3/c13-7-5-9-8(20-2-1-3-21-9)4-6(7)10(19)11(14,15)12(16,17)18/h4-5,10,19H,1-3H2
InChIKeyAUSVJYQFSVADBD-UHFFFAOYSA-N
MW332.65 g/mol
LogP3.73
Rot. Bonds2

About 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol (PubChem CID 61081191) has the molecular formula C12H10ClF5O3 and a molecular weight of 332.65 g/mol. Its IUPAC name is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol
PubChem CID61081191
Molecular FormulaC12H10ClF5O3
Molecular Weight332.65 g/mol
Exact Mass332.02
IUPAC Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol
SMILESOC(c1cc2c(cc1Cl)OCCCO2)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10ClF5O3/c13-7-5-9-8(20-2-1-3-21-9)4-6(7)10(19)11(14,15)12(16,17)18/h4-5,10,19H,1-3H2
InChIKeyAUSVJYQFSVADBD-UHFFFAOYSA-N
XLogP3.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.65
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol?
The IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol (CID 61081191) is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol is OC(c1cc2c(cc1Cl)OCCCO2)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol?
The InChIKey is AUSVJYQFSVADBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF5O3/c13-7-5-9-8(20-2-1-3-21-9)4-6(7)10(19)11(14,15)12(16,17)18/h4-5,10,19H,1-3H2.
What are the key properties of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol?
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol has a molecular weight of 332.65 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,3,3,3-pentafluoropropan-1-ol is sourced from PubChem (CID 61081191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).