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

C11H10ClF3O3 — CID 55137518

IUPAC1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,2-trifluoroethanol
SMILESOC(c1cc2c(cc1Cl)OCCCO2)C(F)(F)F
InChIInChI=1S/C11H10ClF3O3/c12-7-5-9-8(17-2-1-3-18-9)4-6(7)10(16)11(13,14)15/h4-5,10,16H,1-3H2
InChIKeyZRDWZKDERAHHBA-UHFFFAOYSA-N
MW282.65 g/mol
LogP3.10
Rot. Bonds1

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

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,2-trifluoroethanol (PubChem CID 55137518) has the molecular formula C11H10ClF3O3 and a molecular weight of 282.65 g/mol. Its IUPAC name is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,2-trifluoroethanol
PubChem CID55137518
Molecular FormulaC11H10ClF3O3
Molecular Weight282.65 g/mol
Exact Mass282.03
IUPAC Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,2-trifluoroethanol
SMILESOC(c1cc2c(cc1Cl)OCCCO2)C(F)(F)F
InChIInChI=1S/C11H10ClF3O3/c12-7-5-9-8(17-2-1-3-18-9)4-6(7)10(16)11(13,14)15/h4-5,10,16H,1-3H2
InChIKeyZRDWZKDERAHHBA-UHFFFAOYSA-N
XLogP3.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,2-trifluoroethanol (CID 55137518) is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,2-trifluoroethanol is OC(c1cc2c(cc1Cl)OCCCO2)C(F)(F)F.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,2-trifluoroethanol?
The InChIKey is ZRDWZKDERAHHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O3/c12-7-5-9-8(17-2-1-3-18-9)4-6(7)10(16)11(13,14)15/h4-5,10,16H,1-3H2.
What are the key properties of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,2-trifluoroethanol?
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2,2-trifluoroethanol has a molecular weight of 282.65 g/mol, XLogP of 3.10, 1 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)-2,2,2-trifluoroethanol is sourced from PubChem (CID 55137518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).